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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	-114.400945
Energy at 298.15K	-114.402348
HF Energy	-114.400945
Nuclear repulsion energy	30.526744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3548	54.83
2	A'	2761	2719	163.13
3	A'	1478	1455	21.68
4	A'	1264	1245	43.18
5	A'	1182	1163	153.57
6	A"	1071	1055	107.17

Atom	x (Å)	y (Å)
C1	-0.011	0.748
O2	-0.011	-0.573
H3	1.087	0.977
H4	-0.935	-0.878

	C1	O2	H3	H4
C1		1.3211	1.1219	1.8700
O2	1.3211		1.8996	0.9731
H3	1.1219	1.8996		2.7440
H4	1.8700	0.9731	2.7440

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B97D3/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	-114.394162
Energy at 298.15K	-114.395553
HF Energy	-114.394162
Nuclear repulsion energy	30.455593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3326	45.75
2	A'	2667	2626	232.10
3	A'	1437	1415	47.17
4	A'	1282	1263	38.79
5	A'	1165	1147	33.07
6	A"	1002	987	24.69

Atom	x (Å)	y (Å)
C1	0.123	0.746
O2	0.123	-0.569
H3	-0.956	1.078
H4	-0.761	-0.999

	C1	O2	H3	H4
C1		1.3156	1.1284	1.9564
O2	1.3156		1.9691	0.9828
H3	1.1284	1.9691		2.0863
H4	1.9564	0.9828	2.0863

Number	Element	Mulliken
1	C	-0.396
2	O	-0.125
3	H	0.298
4	H	0.223

	x	y	z	Total
	-0.156	-1.695	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	3.470	0.242	-0.000
y	0.242	3.586	-0.000
z	-0.000	-0.000	2.617

<r²>	17.651
(<r²>)^1/2	4.201