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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	-114.168321
Energy at 298.15K	-114.169742
HF Energy	-113.821817
Nuclear repulsion energy	30.659783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3648	77.60
2	A'	2876	2744	157.00
3	A'	1544	1473	25.77
4	A'	1347	1285	60.52
5	A'	1243	1186	134.54
6	A"	1111	1060	116.93

Atom	x (Å)	y (Å)
C1	0.011	0.744
O2	0.011	-0.573
H3	-1.084	0.974
H4	0.932	-0.855

	C1	O2	H3	H4
C1		1.3176	1.1182	1.8462
O2	1.3176		1.8947	0.9636
H3	1.1182	1.8947		2.7218
H4	1.8462	0.9636	2.7218

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/6-311G**

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	-114.159212
Energy at 298.15K	-114.160617
HF Energy	-113.812562
Nuclear repulsion energy	30.585451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3542	17.33
2	A'	2770	2643	230.47
3	A'	1502	1433	39.06
4	A'	1343	1281	87.80
5	A'	1239	1182	35.18
6	A"	1015	969	36.07

Atom	x (Å)	y (Å)
C1	0.123	0.744
O2	0.123	-0.571
H3	-0.958	1.060
H4	-0.764	-0.958

	C1	O2	H3	H4
C1		1.3150	1.1267	1.9197
O2	1.3150		1.9571	0.9680
H3	1.1267	1.9571		2.0280
H4	1.9197	0.9680	2.0280