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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	-114.252168
Energy at 298.15K	-114.253582
HF Energy	-113.834905
Nuclear repulsion energy	30.609297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3753	3560
2	A'	2854	2707
3	A'	1513	1436
4	A'	1318	1251
5	A'	1214	1152
6	A"	1090	1034

Atom	x (Å)	y (Å)
C1	0.010	0.746
O2	0.010	-0.574
H3	-1.080	0.976
H4	0.934	-0.858

	C1	O2	H3	H4
C1		1.3203	1.1145	1.8515
O2	1.3203		1.8956	0.9666
H3	1.1145	1.8956		2.7247
H4	1.8515	0.9666	2.7247

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD(T)/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	-114.244820
Energy at 298.15K	-114.246222
HF Energy	-113.826990
Nuclear repulsion energy	30.538134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3646	3459
2	A'	2763	2621
3	A'	1481	1405
4	A'	1325	1256
5	A'	1230	1167
6	A"	1006	954

Atom	x (Å)	y (Å)
C1	0.123	0.746
O2	0.123	-0.572
H3	-0.953	1.064
H4	-0.766	-0.963

	C1	O2	H3	H4
C1		1.3178	1.1214	1.9259
O2	1.3178		1.9575	0.9710
H3	1.1214	1.9575		2.0349
H4	1.9259	0.9710	2.0349