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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-114.255810
Energy at 298.15K	-114.257230
HF Energy	-113.844517
Nuclear repulsion energy	30.832312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3571	108.15
2	A'	2949	2797	119.51
3	A'	1518	1440	16.25
4	A'	1357	1287	74.72
5	A'	1218	1155	141.91
6	A"	1123	1065	116.01

Atom	x (Å)	y (Å)
C1	0.010	0.739
O2	0.010	-0.569
H3	-1.071	0.975
H4	0.931	-0.859

	C1	O2	H3	H4
C1		1.3084	1.1061	1.8443
O2	1.3084		1.8848	0.9652
H3	1.1061	1.8848		2.7145
H4	1.8443	0.9652	2.7145

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.247852
Energy at 298.15K	-114.249263
HF Energy	-113.836410
Nuclear repulsion energy	30.747619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3474	27.23
2	A'	2861	2713	174.11
3	A'	1489	1412	42.38
4	A'	1361	1291	76.98
5	A'	1239	1175	46.48
6	A"	1050	996	27.08

Atom	x (Å)	y (Å)
C1	0.122	0.740
O2	0.122	-0.567
H3	-0.944	1.061
H4	-0.763	-0.964

	C1	O2	H3	H4
C1		1.3067	1.1128	1.9197
O2	1.3067		1.9454	0.9698
H3	1.1128	1.9454		2.0327
H4	1.9197	0.9698	2.0327