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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	-22.521072
Energy at 298.15K	-22.522488
HF Energy	-22.243765
Nuclear repulsion energy	17.606745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3540	78.22
2	A'	2994	2843	150.90
3	A'	1542	1464	42.34
4	A'	1331	1263	95.80
5	A'	1227	1164	129.61
6	A"	1127	1070	136.72

Atom	x (Å)	y (Å)
C1	0.010	0.757
O2	0.010	-0.581
H3	-1.090	0.972
H4	0.949	-0.866

	C1	O2	H3	H4
C1		1.3379	1.1205	1.8750
O2	1.3379		1.9030	0.9815
H3	1.1205	1.9030		2.7451
H4	1.8750	0.9815	2.7451

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-22.510059
Energy at 298.15K	-22.511463
HF Energy	-22.232910
Nuclear repulsion energy	17.551359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3417	9.29
2	A'	2896	2749	233.41
3	A'	1504	1428	56.97
4	A'	1330	1263	95.08
5	A'	1244	1181	40.83
6	A"	1036	983	37.28

Atom	x (Å)	y (Å)
C1	0.124	0.757
O2	0.124	-0.577
H3	-0.962	1.067
H4	-0.773	-0.990

	C1	O2	H3	H4
C1		1.3347	1.1288	1.9643
O2	1.3347		1.9704	0.9875
H3	1.1288	1.9704		2.0660
H4	1.9643	0.9875	2.0660