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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	-114.235928
Energy at 298.15K	-114.237348
HF Energy	-113.835507
Nuclear repulsion energy	30.758189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3577	84.54
2	A'	2882	2712	139.70
3	A'	1530	1440	23.26
4	A'	1359	1279	81.64
5	A'	1236	1163	137.14
6	A"	1099	1035	118.84

Atom	x (Å)	y (Å)
C1	0.011	0.742
O2	0.011	-0.571
H3	-1.076	0.977
H4	0.929	-0.862

	C1	O2	H3	H4
C1		1.3122	1.1121	1.8481
O2	1.3122		1.8910	0.9634
H3	1.1121	1.8910		2.7208
H4	1.8481	0.9634	2.7208

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/cc-pVTZ

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	-114.228420
Energy at 298.15K	-114.229829
HF Energy	-113.827511
Nuclear repulsion energy	30.678106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3489	21.95
2	A'	2793	2629	195.79
3	A'	1500	1412	40.51
4	A'	1358	1278	91.07
5	A'	1259	1185	44.10
6	A"	1020	960	28.76

Atom	x (Å)	y (Å)
C1	0.122	0.742
O2	0.122	-0.569
H3	-0.949	1.063
H4	-0.761	-0.962

	C1	O2	H3	H4
C1		1.3106	1.1189	1.9195
O2	1.3106		1.9525	0.9673
H3	1.1189	1.9525		2.0342
H4	1.9195	0.9673	2.0342