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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	-114.244721
Energy at 298.15K	-114.246144
HF Energy	-113.835598
Nuclear repulsion energy	30.858975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3588	104.91
2	A'	2961	2811	127.91
3	A'	1526	1449	15.12
4	A'	1372	1302	70.15
5	A'	1219	1157	140.12
6	A"	1132	1075	117.95

Atom	x (Å)	y (Å)
C1	0.010	0.739
O2	0.010	-0.569
H3	-1.066	0.974
H4	0.932	-0.854

	C1	O2	H3	H4
C1		1.3080	1.1012	1.8408
O2	1.3080		1.8811	0.9653
H3	1.1012	1.8811		2.7083
H4	1.8408	0.9653	2.7083

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/cc-pVTZ

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	-114.236924
Energy at 298.15K	-114.238340
HF Energy	-113.827646
Nuclear repulsion energy	30.793636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3489	24.57
2	A'	2875	2730	182.24
3	A'	1501	1425	42.27
4	A'	1378	1309	74.76
5	A'	1244	1181	42.52
6	A"	1062	1008	26.95

Atom	x (Å)	y (Å)
C1	0.122	0.739
O2	0.122	-0.566
H3	-0.939	1.059
H4	-0.765	-0.960

	C1	O2	H3	H4
C1		1.3050	1.1077	1.9164
O2	1.3050		1.9408	0.9701
H3	1.1077	1.9408		2.0271
H4	1.9164	0.9701	2.0271