QUESTDB_website/static/data/structures/QUEST3/butadiene.xyz

10
Butadiene,^1A_g,CC3,aug-cc-pVTZ
C    0.60673471            0.00000000            0.39936380
C   -0.60673471            0.00000000           -0.39936380
C    1.84223863            0.00000000           -0.11897388
C   -1.84223863            0.00000000            0.11897388 
H    0.48033933            0.00000000            1.47579018 
H   -0.48033933            0.00000000           -1.47579018 
H    1.99778057            0.00000000           -1.19009558 
H   -1.99778057            0.00000000            1.19009558 
H    2.71819794            0.00000000            0.51257105 
H   -2.71819794            0.00000000           -0.51257105
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`10`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Butadiene,^1A_g,CC3,aug-cc-pVTZ`
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`C 0.60673471 0.00000000 0.39936380`
			`C -0.60673471 0.00000000 -0.39936380`
			`C 1.84223863 0.00000000 -0.11897388`
			`C -1.84223863 0.00000000 0.11897388`
			`H 0.48033933 0.00000000 1.47579018`
			`H -0.48033933 0.00000000 -1.47579018`
			`H 1.99778057 0.00000000 -1.19009558`
			`H -1.99778057 0.00000000 1.19009558`
			`H 2.71819794 0.00000000 0.51257105`
			`H -2.71819794 0.00000000 -0.51257105`