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

10
Pyrrole,^1A_1,CC3,aug-cc-pVTZ
C    0.00000000            1.12145687            0.33167012
C    0.00000000           -1.12145687            0.33167012
C    0.00000000            0.71210775           -0.98166028
C    0.00000000           -0.71210775           -0.98166028
N    0.00000000            0.00000000            1.11621673
H    0.00000000            0.00000000            2.11807071
H    0.00000000            2.10426476            0.76640842
H    0.00000000           -2.10426476            0.76640842
H    0.00000000            1.35853844           -1.84067536
H    0.00000000           -1.35853844           -1.84067536
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			`Pyrrole,^1A_1,CC3,aug-cc-pVTZ`
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`C 0.00000000 1.12145687 0.33167012`
			`C 0.00000000 -1.12145687 0.33167012`
			`C 0.00000000 0.71210775 -0.98166028`
			`C 0.00000000 -0.71210775 -0.98166028`
			`N 0.00000000 0.00000000 1.11621673`
			`H 0.00000000 0.00000000 2.11807071`
			`H 0.00000000 2.10426476 0.76640842`
			`H 0.00000000 -2.10426476 0.76640842`
			`H 0.00000000 1.35853844 -1.84067536`
			`H 0.00000000 -1.35853844 -1.84067536`