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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	-113.947309
Energy at 298.15K	-113.948704
HF Energy	-113.753600
Nuclear repulsion energy	29.538289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3503	73.06
2	A'	2905	2798	160.78
3	A'	1490	1435	40.71
4	A'	1193	1149	1.15
5	A'	1160	1117	258.61
6	A"	1104	1063	183.36

Atom	x (Å)	y (Å)
C1	0.012	0.783
O2	0.012	-0.594
H3	-1.090	1.008
H4	0.929	-0.955

	C1	O2	H3	H4
C1		1.3774	1.1246	1.9656
O2	1.3774		1.9448	0.9858
H3	1.1246	1.9448		2.8164
H4	1.9656	0.9858	2.8164

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/LANL2DZ

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	-113.936158
Energy at 298.15K	-113.937543
HF Energy	-113.741732
Nuclear repulsion energy	29.457996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3347	1.48
2	A'	2737	2636	257.55
3	A'	1449	1395	83.00
4	A'	1228	1183	8.81
5	A'	1163	1120	146.69
6	A"	1023	986	62.23

Atom	x (Å)	y (Å)
C1	0.122	0.782
O2	0.122	-0.589
H3	-0.972	1.104
H4	-0.737	-1.088

	C1	O2	H3	H4
C1		1.3708	1.1404	2.0579
O2	1.3708		2.0151	0.9937
H3	1.1404	2.0151		2.2039
H4	2.0579	0.9937	2.2039