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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	-114.317889
Energy at 298.15K	-114.319310
HF Energy	-113.845560
Nuclear repulsion energy	30.901114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3603	110.77
2	A'	2967	2838	107.83
3	A'	1517	1451	17.18
4	A'	1362	1302	83.47
5	A'	1218	1164	143.31
6	A"	1123	1074	113.72

Atom	x (Å)	y (Å)
C1	0.010	0.737
O2	0.010	-0.567
H3	-1.067	0.977
H4	0.928	-0.862

	C1	O2	H3	H4
C1		1.3047	1.1030	1.8446
O2	1.3047		1.8827	0.9644
H3	1.1030	1.8827		2.7135
H4	1.8446	0.9644	2.7135

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.309684
Energy at 298.15K	-114.311096
HF Energy	-113.837216
Nuclear repulsion energy	30.806240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3502	27.58
2	A'	2878	2753	162.79
3	A'	1488	1423	43.39
4	A'	1363	1304	81.78
5	A'	1238	1184	47.31
6	A"	1049	1003	25.68

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.566
H3	-0.940	1.062
H4	-0.761	-0.966

	C1	O2	H3	H4
C1		1.3037	1.1097	1.9192
O2	1.3037		1.9427	0.9692
H3	1.1097	1.9427		2.0355
H4	1.9192	0.9692	2.0355