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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	-114.161917
Energy at 298.15K	-114.163347
HF Energy	-113.813945
Nuclear repulsion energy	30.795315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3578	80.36
2	A'	2968	2811	140.13
3	A'	1565	1482	25.99
4	A'	1385	1312	73.17
5	A'	1260	1193	132.48
6	A"	1170	1108	137.52

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.568
H3	-1.075	0.971
H4	0.926	-0.872

	C1	O2	H3	H4
C1		1.3099	1.1098	1.8550
O2	1.3099		1.8841	0.9644
H3	1.1098	1.8841		2.7207
H4	1.8550	0.9644	2.7207

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/6-311G*

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	-114.151643
Energy at 298.15K	-114.153063
HF Energy	-113.804190
Nuclear repulsion energy	30.712962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3441	8.68
2	A'	2848	2697	222.37
3	A'	1521	1440	54.22
4	A'	1387	1314	89.09
5	A'	1293	1225	28.10
6	A"	1077	1021	45.31

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.565
H3	-0.949	1.066
H4	-0.753	-0.988

	C1	O2	H3	H4
C1		1.3058	1.1192	1.9369
O2	1.3058		1.9515	0.9711
H3	1.1192	1.9515		2.0632
H4	1.9369	0.9711	2.0632