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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	-114.345393
Energy at 298.15K	-114.346810
HF Energy	-113.844566
Nuclear repulsion energy	30.805158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3767	3637
2	A'	2883	2784
3	A'	1518	1465
4	A'	1341	1294
5	A'	1223	1181
6	A"	1096	1058

Atom	x (Å)	y (Å)
C1	0.010	0.740
O2	0.010	-0.569
H3	-1.073	0.977
H4	0.928	-0.863

	C1	O2	H3	H4
C1		1.3099	1.1093	1.8475
O2	1.3099		1.8884	0.9631
H3	1.1093	1.8884		2.7186
H4	1.8475	0.9631	2.7186

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)=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	-114.337844
Energy at 298.15K	-114.339249
HF Energy	-113.836424
Nuclear repulsion energy	30.714358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3656	3530
2	A'	2792	2696
3	A'	1486	1435
4	A'	1342	1296
5	A'	1242	1199
6	A"	1018	983

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.568
H3	-0.946	1.064
H4	-0.760	-0.965

	C1	O2	H3	H4
C1		1.3085	1.1162	1.9206
O2	1.3085		1.9502	0.9677
H3	1.1162	1.9502		2.0375
H4	1.9206	0.9677	2.0375