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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	-114.164687
Energy at 298.15K	-114.166096
HF Energy	-113.808978
Nuclear repulsion energy	30.321460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3714	3575
2	A'	2848	2741
3	A'	1500	1444
4	A'	1276	1228
5	A'	1207	1161
6	A"	1075	1035

Atom	x (Å)	y (Å)
C1	0.011	0.754
O2	0.011	-0.579
H3	-1.095	0.981
H4	0.939	-0.871

	C1	O2	H3	H4
C1		1.3330	1.1297	1.8708
O2	1.3330		1.9128	0.9725
H3	1.1297	1.9128		2.7510
H4	1.8708	0.9725	2.7510

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	-114.157106
Energy at 298.15K	-114.158500
HF Energy	-113.800535
Nuclear repulsion energy	30.217103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3604	3468
2	A'	2756	2652
3	A'	1456	1402
4	A'	1277	1229
5	A'	1218	1172
6	A"	989	952

Atom	x (Å)	y (Å)
C1	0.124	0.755
O2	0.124	-0.578
H3	-0.968	1.071
H4	-0.769	-0.974

	C1	O2	H3	H4
C1		1.3325	1.1366	1.9458
O2	1.3325		1.9778	0.9772
H3	1.1366	1.9778		2.0549
H4	1.9458	0.9772	2.0549