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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	-114.123021
Energy at 298.15K	-114.124444
HF Energy	-113.799461
Nuclear repulsion energy	30.612755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3629	81.33
2	A'	2868	2743	181.60
3	A'	1539	1472	30.67
4	A'	1386	1326	95.67
5	A'	1244	1190	119.26
6	A"	1113	1064	117.81

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.572
H3	-1.096	0.973
H4	0.939	-0.855

	C1	O2	H3	H4
C1		1.3159	1.1308	1.8483
O2	1.3159		1.9014	0.9700
H3	1.1308	1.9014		2.7357
H4	1.8483	0.9700	2.7357

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/cc-pVDZ

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	-114.115392
Energy at 298.15K	-114.116803
HF Energy	-113.791504
Nuclear repulsion energy	30.553709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3548	24.75
2	A'	2774	2654	247.30
3	A'	1503	1437	35.00
4	A'	1384	1324	124.69
5	A'	1259	1204	26.89
6	A"	1027	982	35.88

Atom	x (Å)	y (Å)
C1	0.124	0.743
O2	0.124	-0.570
H3	-0.968	1.066
H4	-0.768	-0.960

	C1	O2	H3	H4
C1		1.3127	1.1383	1.9219
O2	1.3127		1.9664	0.9733
H3	1.1383	1.9664		2.0352
H4	1.9219	0.9733	2.0352