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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	-114.066159
Energy at 298.15K	-114.067584
HF Energy	-113.782741
Nuclear repulsion energy	30.686395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3497	69.79
2	A'	2956	2730	155.06
3	A'	1574	1454	41.27
4	A'	1401	1294	100.34
5	A'	1269	1172	133.32
6	A"	1127	1041	133.39

Atom	x (Å)	y (Å)
C1	0.011	0.744
O2	0.011	-0.570
H3	-1.079	0.972
H4	0.932	-0.873

	C1	O2	H3	H4
C1		1.3141	1.1134	1.8612
O2	1.3141		1.8884	0.9702
H3	1.1134	1.8884		2.7296
H4	1.8612	0.9702	2.7296

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CID/6-31G*

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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	hartrees
Energy at 0K	-114.057324
Energy at 298.15K	-114.058739
HF Energy	-113.773758
Nuclear repulsion energy	30.618534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3401	16.66
2	A'	2854	2636	222.16
3	A'	1536	1419	48.27
4	A'	1402	1295	126.74
5	A'	1308	1208	33.65
6	A"	1044	964	47.25

Atom	x (Å)	y (Å)
C1	0.122	0.744
O2	0.122	-0.567
H3	-0.953	1.063
H4	-0.756	-0.989

	C1	O2	H3	H4
C1		1.3105	1.1210	1.9424
O2	1.3105		1.9520	0.9745
H3	1.1210	1.9520		2.0608
H4	1.9424	0.9745	2.0608