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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	-112.762480
Energy at 298.15K	-112.763874
HF Energy	-112.762480
Nuclear repulsion energy	29.651720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3291	9.56
2	A'	3030	2676	86.98
3	A'	1659	1465	29.38
4	A'	1420	1254	11.44
5	A'	1285	1135	74.45
6	A"	1136	1003	59.04

Atom	x (Å)	y (Å)
C1	0.010	0.772
O2	0.010	-0.587
H3	-1.136	0.930
H4	0.995	-0.868

	C1	O2	H3	H4
C1		1.3586	1.1566	1.9126
O2	1.3586		1.9007	1.0241
H3	1.1566	1.9007		2.7875
H4	1.9126	1.0241	2.7875

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/STO-3G

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	-112.753710
Energy at 298.15K	-112.755087
HF Energy	-112.753710
Nuclear repulsion energy	29.686806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3103	75.63
2	A'	2978	2630	107.28
3	A'	1604	1417	26.74
4	A'	1438	1270	20.69
5	A'	1264	1116	15.51
6	A"	1054	931	19.24

Atom	x (Å)	y (Å)
C1	0.129	0.764
O2	0.129	-0.580
H3	-0.988	1.066
H4	-0.812	-1.012

	C1	O2	H3	H4
C1		1.3444	1.1571	2.0104
O2	1.3444		1.9895	1.0353
H3	1.1571	1.9895		2.0860
H4	2.0104	1.0353	2.0860

Number	Element	Mulliken
1	C	-0.055
2	O	-0.189
3	H	0.011
4	H	0.233

	x	y	z	Total
	0.522	-1.559	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	1.384	-0.655	0.000
y	-0.655	1.454	0.000
z	0.000	0.000	0.632

<r²>	17.055
(<r²>)^1/2	4.130