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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	-22.365518
Energy at 298.15K	-22.366914
HF Energy	-22.189068
Nuclear repulsion energy	17.139397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3544	65.32
2	A'	2941	2841	174.53
3	A'	1491	1441	47.98
4	A'	1189	1149	3.58
5	A'	1163	1124	261.38
6	A"	1099	1062	179.07

Atom	x (Å)	y (Å)
C1	0.012	0.789
O2	0.012	-0.598
H3	-1.096	1.003
H4	0.934	-0.955

	C1	O2	H3	H4
C1		1.3863	1.1286	1.9722
O2	1.3863		1.9469	0.9888
H3	1.1286	1.9469		2.8203
H4	1.9722	0.9888	2.8203

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/CEP-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	-22.352607
Energy at 298.15K	-22.353988
HF Energy	-22.175338
Nuclear repulsion energy	17.060504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3386	0.20
2	A'	2773	2680	299.84
3	A'	1454	1405	83.94
4	A'	1213	1172	15.13
5	A'	1150	1111	144.92
6	A"	1008	974	59.11

Atom	x (Å)	y (Å)
C1	0.123	0.789
O2	0.123	-0.593
H3	-0.980	1.096
H4	-0.743	-1.087

	C1	O2	H3	H4
C1		1.3822	1.1452	2.0661
O2	1.3822		2.0178	0.9970
H3	1.1452	2.0178		2.1958
H4	2.0661	0.9970	2.1958