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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	-113.647706
Energy at 298.15K	-113.649110
HF Energy	-113.647706
Nuclear repulsion energy	29.909650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3337	28.39
2	A'	2755	2645	165.41
3	A'	1512	1452	32.07
4	A'	1261	1211	1.02
5	A'	1187	1139	190.12
6	A"	1093	1049	151.09

Atom	x (Å)	y (Å)
C1	0.011	0.768
O2	0.011	-0.583
H3	-1.098	0.981
H4	0.946	-0.920

	C1	O2	H3	H4
C1		1.3513	1.1294	1.9296
O2	1.3513		1.9177	0.9941
H3	1.1294	1.9177		2.7917
H4	1.9296	0.9941	2.7917

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/3-21G*

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	-113.638765
Energy at 298.15K	-113.640158
HF Energy	-113.638765
Nuclear repulsion energy	29.942111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3073	51.24
2	A'	2605	2500	251.00
3	A'	1459	1401	81.95
4	A'	1297	1245	19.71
5	A'	1179	1132	45.98
6	A"	1020	979	45.64

Atom	x (Å)	y (Å)
C1	0.123	0.760
O2	0.123	-0.574
H3	-0.966	1.101
H4	-0.755	-1.068

	C1	O2	H3	H4
C1		1.3348	1.1412	2.0282
O2	1.3348		1.9980	1.0073
H3	1.1412	1.9980		2.1787
H4	2.0282	1.0073	2.1787

Number	Element	Mulliken
1	C	-0.045
2	O	-0.526
3	H	0.167
4	H	0.404

	x	y	z	Total
	0.438	-1.569	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	2.252	-0.719	0.000
y	-0.719	2.226	0.000
z	0.000	0.000	1.142

<r²>	17.672
(<r²>)^1/2	4.204