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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	-114.327517
Energy at 298.15K	-114.328938
HF Energy	-113.844998
Nuclear repulsion energy	30.931704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3819	91.23
2	A'	2913	2913	123.84
3	A'	1532	1532	23.35
4	A'	1372	1372	89.72
5	A'	1242	1242	138.39
6	A"	1104	1104	119.34

Atom	x (Å)	y (Å)
C1	0.011	0.737
O2	0.011	-0.567
H3	-1.069	0.979
H4	0.922	-0.867

	C1	O2	H3	H4
C1		1.3033	1.1066	1.8444
O2	1.3033		1.8854	0.9596
H3	1.1066	1.8854		2.7151
H4	1.8444	0.9596	2.7151

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD=FULL/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	-114.319778
Energy at 298.15K	-114.321189
HF Energy	-113.836789
Nuclear repulsion energy	30.838029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3722	24.45
2	A'	2823	2823	177.99
3	A'	1504	1504	42.80
4	A'	1369	1369	98.23
5	A'	1266	1266	42.71
6	A"	1026	1026	28.12

Atom	x (Å)	y (Å)
C1	0.121	0.737
O2	0.121	-0.565
H3	-0.944	1.061
H4	-0.756	-0.964

	C1	O2	H3	H4
C1		1.3028	1.1135	1.9144
O2	1.3028		1.9444	0.9636
H3	1.1135	1.9444		2.0340
H4	1.9144	0.9636	2.0340