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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	-114.165259
Energy at 298.15K	-114.166666
HF Energy	-113.808876
Nuclear repulsion energy	30.298665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3712	3630
2	A'	2846	2783
3	A'	1499	1465
4	A'	1267	1239
5	A'	1204	1178
6	A"	1075	1051

Atom	x (Å)	y (Å)
C1	0.011	0.755
O2	0.011	-0.580
H3	-1.096	0.981
H4	0.939	-0.870

	C1	O2	H3	H4
C1		1.3344	1.1299	1.8715
O2	1.3344		1.9135	0.9726
H3	1.1299	1.9135		2.7513
H4	1.8715	0.9726	2.7513

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD(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	-114.157695
Energy at 298.15K	-114.159088
HF Energy	-113.800439
Nuclear repulsion energy	30.194385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3600	3520
2	A'	2754	2693
3	A'	1455	1422
4	A'	1270	1242
5	A'	1213	1186
6	A"	987	965

Atom	x (Å)	y (Å)
C1	0.124	0.755
O2	0.124	-0.579
H3	-0.968	1.071
H4	-0.770	-0.974

	C1	O2	H3	H4
C1		1.3339	1.1368	1.9468
O2	1.3339		1.9786	0.9774
H3	1.1368	1.9786		2.0551
H4	1.9468	0.9774	2.0551