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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	-114.246065
Energy at 298.15K	-114.247480
HF Energy	-113.837839
Nuclear repulsion energy	30.695208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3639	86.67
2	A'	2887	2779	123.58
3	A'	1519	1462	24.34
4	A'	1328	1278	81.25
5	A'	1226	1180	141.86
6	A"	1083	1043	115.33

Atom	x (Å)	y (Å)
C1	0.011	0.744
O2	0.011	-0.572
H3	-1.076	0.981
H4	0.928	-0.869

	C1	O2	H3	H4
C1		1.3153	1.1117	1.8555
O2	1.3153		1.8949	0.9647
H3	1.1117	1.8949		2.7273
H4	1.8555	0.9647	2.7273

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/aug-cc-pVTZ

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	-114.238337
Energy at 298.15K	-114.239741
HF Energy	-113.829487
Nuclear repulsion energy	30.594337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3544	22.06
2	A'	2796	2691	179.61
3	A'	1486	1430	41.86
4	A'	1327	1277	79.95
5	A'	1247	1200	54.01
6	A"	1005	967	26.17

Atom	x (Å)	y (Å)
C1	0.122	0.744
O2	0.122	-0.571
H3	-0.949	1.067
H4	-0.762	-0.968

	C1	O2	H3	H4
C1		1.3150	1.1188	1.9267
O2	1.3150		1.9567	0.9689
H3	1.1188	1.9567		2.0430
H4	1.9267	0.9689	2.0430