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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	-114.106205
Energy at 298.15K	-114.107618
HF Energy	-113.781520
Nuclear repulsion energy	30.405188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3640	3534
2	A'	2841	2758
3	A'	1537	1492
4	A'	1333	1294
5	A'	1228	1192
6	A"	1101	1069

Atom	x (Å)	y (Å)
C1	0.010	0.751
O2	0.010	-0.576
H3	-1.090	0.971
H4	0.944	-0.870

	C1	O2	H3	H4
C1		1.3276	1.1224	1.8712
O2	1.3276		1.8984	0.9790
H3	1.1224	1.8984		2.7436
H4	1.8712	0.9790	2.7436

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)=FULL/6-31G*

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	-114.097818
Energy at 298.15K	-114.099220
HF Energy	-113.772605
Nuclear repulsion energy	30.349202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3489	3387
2	A'	2734	2654
3	A'	1495	1451
4	A'	1341	1302
5	A'	1257	1220
6	A"	1018	988

Atom	x (Å)	y (Å)
C1	0.123	0.750
O2	0.123	-0.572
H3	-0.961	1.070
H4	-0.766	-0.996

	C1	O2	H3	H4
C1		1.3218	1.1301	1.9599
O2	1.3218		1.9670	0.9854
H3	1.1301	1.9670		2.0753
H4	1.9599	0.9854	2.0753