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

6
Propynal,^1A^\prime,CC3,aug-cc-pVTZ
C   -0.41302871            0.00000000           -0.73502918
C   -0.09458282            0.00000000            0.67642536
C    0.12575216            0.00000000            1.86611591
O    0.42410376            0.00000000           -1.61202369
H   -1.48546959            0.00000000           -0.96717057
H    0.33881211            0.00000000            2.90440602
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`6`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Propynal,^1A^\prime,CC3,aug-cc-pVTZ`
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`C -0.41302871 0.00000000 -0.73502918`
			`C -0.09458282 0.00000000 0.67642536`
			`C 0.12575216 0.00000000 1.86611591`
			`O 0.42410376 0.00000000 -1.61202369`
			`H -1.48546959 0.00000000 -0.96717057`
			`H 0.33881211 0.00000000 2.90440602`