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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	-112.740277
Energy at 298.15K	-112.741650
HF Energy	-112.740277
Nuclear repulsion energy	29.165114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3177	19.99
2	A'	2856	2609	105.63
3	A'	1611	1472	24.98
4	A'	1333	1218	2.17
5	A'	1205	1101	58.38
6	A"	1110	1014	52.55

Atom	x (Å)	y (Å)
C1	0.010	0.787
O2	0.010	-0.597
H3	-1.157	0.918
H4	1.018	-0.865

	C1	O2	H3	H4
C1		1.3834	1.1738	1.9353
O2	1.3834		1.9119	1.0435
H3	1.1738	1.9119		2.8125
H4	1.9353	1.0435	2.8125

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/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	-112.732455
Energy at 298.15K	-112.733806
HF Energy	-112.732455
Nuclear repulsion energy	29.259884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2851	198.65
2	A'	2799	2557	129.49
3	A'	1539	1406	22.80
4	A'	1366	1248	12.43
5	A'	1138	1039	0.77
6	A"	1043	953	13.95

Atom	x (Å)	y (Å)
C1	0.131	0.774
O2	0.131	-0.586
H3	-1.000	1.083
H4	-0.831	-1.043

	C1	O2	H3	H4
C1		1.3597	1.1717	2.0559
O2	1.3597		2.0150	1.0648
H3	1.1717	2.0150		2.1324
H4	2.0559	1.0648	2.1324

Number	Element	Mulliken
1	C	-0.079
2	O	-0.152
3	H	0.008
4	H	0.223

	x	y	z	Total
	0.544	-1.659	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	1.464	-0.660	0.000
y	-0.660	1.515	0.000
z	0.000	0.000	0.624

<r²>	17.370
(<r²>)^1/2	4.168