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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	-114.244644
Energy at 298.15K	-114.246061
HF Energy	-113.837986
Nuclear repulsion energy	30.745510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3621	87.06
2	A'	2891	2764	122.51
3	A'	1523	1456	25.35
4	A'	1347	1287	96.28
5	A'	1231	1176	136.93
6	A"	1089	1040	115.52

Atom	x (Å)	y (Å)
C1	0.011	0.742
O2	0.011	-0.570
H3	-1.075	0.980
H4	0.927	-0.869

	C1	O2	H3	H4
C1		1.3124	1.1114	1.8539
O2	1.3124		1.8926	0.9643
H3	1.1114	1.8926		2.7257
H4	1.8539	0.9643	2.7257

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/aug-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	-114.236890
Energy at 298.15K	-114.238296
HF Energy	-113.829627
Nuclear repulsion energy	30.642673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3528	23.07
2	A'	2801	2677	178.31
3	A'	1489	1423	41.53
4	A'	1343	1284	97.63
5	A'	1253	1198	47.79
6	A"	1010	966	26.83

Atom	x (Å)	y (Å)
C1	0.122	0.743
O2	0.122	-0.569
H3	-0.949	1.066
H4	-0.761	-0.968

	C1	O2	H3	H4
C1		1.3122	1.1184	1.9249
O2	1.3122		1.9548	0.9684
H3	1.1184	1.9548		2.0427
H4	1.9249	0.9684	2.0427