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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	-114.156968
Energy at 298.15K	-114.158391
HF Energy	-113.800107
Nuclear repulsion energy	30.742037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3568	89.64
2	A'	2951	2787	123.08
3	A'	1539	1453	15.46
4	A'	1373	1296	58.95
5	A'	1227	1159	135.83
6	A"	1137	1074	111.82

Atom	x (Å)	y (Å)
C1	0.010	0.742
O2	0.010	-0.571
H3	-1.081	0.966
H4	0.935	-0.852

	C1	O2	H3	H4
C1		1.3128	1.1138	1.8432
O2	1.3128		1.8848	0.9666
H3	1.1138	1.8848		2.7149
H4	1.8432	0.9666	2.7149

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/6-31G(2df,p)

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	-114.149412
Energy at 298.15K	-114.150827
HF Energy	-113.792780
Nuclear repulsion energy	30.696989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3475	21.74
2	A'	2875	2715	172.62
3	A'	1511	1427	40.60
4	A'	1382	1305	68.38
5	A'	1255	1186	41.72
6	A"	1061	1002	32.67

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.567
H3	-0.950	1.060
H4	-0.762	-0.968

	C1	O2	H3	H4
C1		1.3082	1.1188	1.9240
O2	1.3082		1.9487	0.9708
H3	1.1188	1.9487		2.0362
H4	1.9240	0.9708	2.0362