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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	-114.278138
Energy at 298.15K	-114.279555
HF Energy	-113.835409
Nuclear repulsion energy	30.741183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3773	3615
2	A'	2883	2762
3	A'	1520	1456
4	A'	1340	1283
5	A'	1218	1167
6	A"	1100	1054

Atom	x (Å)	y (Å)
C1	0.010	0.743
O2	0.010	-0.572
H3	-1.072	0.977
H4	0.931	-0.859

	C1	O2	H3	H4
C1		1.3141	1.1067	1.8473
O2	1.3141		1.8886	0.9648
H3	1.1067	1.8886		2.7165
H4	1.8473	0.9648	2.7165

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)=FULL/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	-114.270805
Energy at 298.15K	-114.272213
HF Energy	-113.827454
Nuclear repulsion energy	30.679458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3656	3503
2	A'	2794	2676
3	A'	1491	1429
4	A'	1347	1291
5	A'	1238	1186
6	A"	1024	981

Atom	x (Å)	y (Å)
C1	0.122	0.742
O2	0.122	-0.569
H3	-0.944	1.063
H4	-0.764	-0.962

	C1	O2	H3	H4
C1		1.3108	1.1135	1.9209
O2	1.3108		1.9493	0.9698
H3	1.1135	1.9493		2.0331
H4	1.9209	0.9698	2.0331