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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	-114.272501
Energy at 298.15K	-114.273920
HF Energy	-113.845562
Nuclear repulsion energy	30.840874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3629	90.34
2	A'	2899	2764	120.38
3	A'	1525	1454	25.35
4	A'	1356	1292	96.85
5	A'	1236	1178	138.36
6	A"	1094	1043	116.23

Atom	x (Å)	y (Å)
C1	0.011	0.739
O2	0.011	-0.568
H3	-1.073	0.979
H4	0.924	-0.869

	C1	O2	H3	H4
C1		1.3075	1.1100	1.8498
O2	1.3075		1.8893	0.9618
H3	1.1100	1.8893		2.7214
H4	1.8498	0.9618	2.7214

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/aug-cc-pVQZ

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	-114.264696
Energy at 298.15K	-114.266103
HF Energy	-113.837188
Nuclear repulsion energy	30.737271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3538	24.69
2	A'	2809	2678	176.14
3	A'	1494	1424	42.19
4	A'	1351	1288	100.30
5	A'	1257	1199	46.80
6	A"	1016	969	27.35

Atom	x (Å)	y (Å)
C1	0.122	0.740
O2	0.122	-0.567
H3	-0.947	1.064
H4	-0.757	-0.967

	C1	O2	H3	H4
C1		1.3075	1.1169	1.9202
O2	1.3075		1.9505	0.9657
H3	1.1169	1.9505		2.0400
H4	1.9202	0.9657	2.0400