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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	-114.312621
Energy at 298.15K	-114.314043
HF Energy	-113.844751
Nuclear repulsion energy	30.910628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3612	109.54
2	A'	2964	2837	116.09
3	A'	1522	1457	15.80
4	A'	1368	1309	74.95
5	A'	1222	1170	142.47
6	A"	1127	1079	116.69

Atom	x (Å)	y (Å)
C1	0.010	0.737
O2	0.010	-0.567
H3	-1.067	0.975
H4	0.928	-0.859

	C1	O2	H3	H4
C1		1.3047	1.1029	1.8415
O2	1.3047		1.8814	0.9636
H3	1.1029	1.8814		2.7102
H4	1.8415	0.9636	2.7102

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/cc-pVQZ

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	-114.304603
Energy at 298.15K	-114.306016
HF Energy	-113.836619
Nuclear repulsion energy	30.826197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3512	27.12
2	A'	2875	2752	170.00
3	A'	1495	1431	42.92
4	A'	1371	1312	78.02
5	A'	1244	1191	45.02
6	A"	1055	1009	26.81

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.565
H3	-0.940	1.060
H4	-0.761	-0.963

	C1	O2	H3	H4
C1		1.3030	1.1096	1.9164
O2	1.3030		1.9415	0.9682
H3	1.1096	1.9415		2.0316
H4	1.9164	0.9682	2.0316