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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	-114.176590
Energy at 298.15K	-114.178011
HF Energy	-113.832648
Nuclear repulsion energy	30.732504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3616	72.89
2	A'	2911	2778	147.65
3	A'	1539	1469	35.09
4	A'	1356	1295	97.28
5	A'	1238	1182	118.86
6	A"	1109	1059	118.98

Atom	x (Å)	y (Å)
C1	0.011	0.742
O2	0.011	-0.570
H3	-1.077	0.976
H4	0.930	-0.868

	C1	O2	H3	H4
C1		1.3125	1.1123	1.8546
O2	1.3125		1.8904	0.9665
H3	1.1123	1.8904		2.7256
H4	1.8546	0.9665	2.7256

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/TZVP

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	-114.166827
Energy at 298.15K	-114.168232
HF Energy	-113.822525
Nuclear repulsion energy	30.635386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3502	14.58
2	A'	2806	2678	218.00
3	A'	1500	1432	44.45
4	A'	1349	1288	113.55
5	A'	1232	1176	35.38
6	A"	1013	966	40.41

Atom	x (Å)	y (Å)
C1	0.122	0.743
O2	0.122	-0.568
H3	-0.953	1.058
H4	-0.760	-0.974

	C1	O2	H3	H4
C1		1.3115	1.1202	1.9307
O2	1.3115		1.9494	0.9715
H3	1.1202	1.9494		2.0408
H4	1.9307	0.9715	2.0408