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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	-114.286473
Energy at 298.15K	-114.287887
HF Energy	-113.844257
Nuclear repulsion energy	30.715678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3761	3647
2	A'	2869	2782
3	A'	1513	1467
4	A'	1327	1287
5	A'	1218	1181
6	A"	1090	1057

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.571
H3	-1.077	0.977
H4	0.930	-0.864

	C1	O2	H3	H4
C1		1.3143	1.1126	1.8511
O2	1.3143		1.8925	0.9646
H3	1.1126	1.8925		2.7235
H4	1.8511	0.9646	2.7235

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/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	-114.279004
Energy at 298.15K	-114.280406
HF Energy	-113.836136
Nuclear repulsion energy	30.627319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3654	3544
2	A'	2777	2693
3	A'	1479	1434
4	A'	1329	1289
5	A'	1231	1194
6	A"	1008	977

Atom	x (Å)	y (Å)
C1	0.122	0.743
O2	0.122	-0.570
H3	-0.950	1.064
H4	-0.762	-0.966

	C1	O2	H3	H4
C1		1.3130	1.1195	1.9245
O2	1.3130		1.9541	0.9690
H3	1.1195	1.9541		2.0384
H4	1.9245	0.9690	2.0384