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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	-114.232560
Energy at 298.15K	-114.233946
HF Energy	-114.232560
Nuclear repulsion energy	29.627705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3381	20.80
2	A'	2682	2645	192.18
3	A'	1468	1448	31.54
4	A'	1188	1172	0.64
5	A'	1120	1104	186.02
6	A"	1066	1052	152.01

Atom	x (Å)	y (Å)
C1	0.012	0.778
O2	0.012	-0.590
H3	-1.112	0.981
H4	0.945	-0.930

	C1	O2	H3	H4
C1		1.3678	1.1420	1.9456
O2	1.3678		1.9314	0.9927
H3	1.1420	1.9314		2.8070
H4	1.9456	0.9927	2.8070

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/6-31G

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	-114.223970
Energy at 298.15K	-114.225343
HF Energy	-114.223970
Nuclear repulsion energy	29.668176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2985	2944	200.45
2	A'	2517	2482	305.95
3	A'	1398	1378	81.44
4	A'	1235	1218	13.37
5	A'	1094	1079	26.10
6	A"	998	984	47.23

Atom	x (Å)	y (Å)
C1	0.123	0.769
O2	0.123	-0.577
H3	-0.980	1.108
H4	-0.744	-1.104

	C1	O2	H3	H4
C1		1.3462	1.1544	2.0642
O2	1.3462		2.0147	1.0146
H3	1.1544	2.0147		2.2254
H4	2.0642	1.0146	2.2254

Number	Element	Mulliken
1	C	-0.038
2	O	-0.482
3	H	0.117
4	H	0.403

	x	y	z	Total
	0.499	-1.549	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	2.531	-0.685	0.000
y	-0.685	2.531	0.000
z	0.000	0.000	1.259

<r²>	17.980
(<r²>)^1/2	4.240