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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	-113.359672
Energy at 298.15K	-113.361068
HF Energy	-113.143955
Nuclear repulsion energy	29.602613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3311	24.20
2	A'	2706	2601	170.62
3	A'	1511	1452	33.33
4	A'	1240	1192	16.53
5	A'	1150	1105	161.25
6	A"	1078	1036	146.44

Atom	x (Å)	y (Å)
C1	0.011	0.777
O2	0.011	-0.593
H3	-1.098	1.001
H4	0.950	-0.923

	C1	O2	H3	H4
C1		1.3702	1.1309	1.9419
O2	1.3702		1.9418	0.9951
H3	1.1309	1.9418		2.8095
H4	1.9419	0.9951	2.8095

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/3-21G*

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	-113.350915
Energy at 298.15K	-113.352302
HF Energy	-113.134151
Nuclear repulsion energy	29.616571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3117	13.46
2	A'	2547	2448	240.80
3	A'	1472	1415	67.96
4	A'	1257	1208	3.56
5	A'	1168	1123	84.35
6	A"	1004	965	50.41

Atom	x (Å)	y (Å)
C1	0.124	0.771
O2	0.124	-0.585
H3	-0.970	1.109
H4	-0.763	-1.057

	C1	O2	H3	H4
C1		1.3566	1.1444	2.0324
O2	1.3566		2.0165	1.0047
H3	1.1444	2.0165		2.1762
H4	2.0324	1.0047	2.1762