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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	-114.093048
Energy at 298.15K	-114.094462
HF Energy	-113.781634
Nuclear repulsion energy	30.408190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3496	54.86
2	A'	2860	2723	166.73
3	A'	1543	1469	33.62
4	A'	1330	1266	58.15
5	A'	1235	1177	141.12
6	A"	1100	1047	128.82

Atom	x (Å)	y (Å)
C1	0.010	0.752
O2	0.010	-0.576
H3	-1.089	0.971
H4	0.942	-0.871

	C1	O2	H3	H4
C1		1.3282	1.1211	1.8712
O2	1.3282		1.8983	0.9773
H3	1.1211	1.8983		2.7421
H4	1.8712	0.9773	2.7421

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/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	-114.084528
Energy at 298.15K	-114.085931
HF Energy	-113.772737
Nuclear repulsion energy	30.352201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3369	9.23
2	A'	2755	2624	234.12
3	A'	1502	1430	47.41
4	A'	1338	1274	69.91
5	A'	1267	1206	47.24
6	A"	1015	967	43.72

Atom	x (Å)	y (Å)
C1	0.123	0.751
O2	0.123	-0.572
H3	-0.960	1.068
H4	-0.764	-0.994

	C1	O2	H3	H4
C1		1.3229	1.1288	1.9577
O2	1.3229		1.9656	0.9828
H3	1.1288	1.9656		2.0714
H4	1.9577	0.9828	2.0714