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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	-113.821704
Energy at 298.15K	-113.823110
HF Energy	-113.821704
Nuclear repulsion energy	30.680326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3543	87.47
2	A'	2775	2733	134.80
3	A'	1451	1429	24.62
4	A'	1354	1334	92.20
5	A'	1160	1142	112.48
6	A"	1094	1078	132.94

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.566
H3	-1.096	0.965
H4	0.941	-0.885

	C1	O2	H3	H4
C1		1.3069	1.1297	1.8728
O2	1.3069		1.8895	0.9830
H3	1.1297	1.8895		2.7517
H4	1.8728	0.9830	2.7517

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/6-31+G**

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	-113.811907
Energy at 298.15K	-113.813295
HF Energy	-113.811907
Nuclear repulsion energy	30.592023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3234	87.52
2	A'	2667	2627	219.80
3	A'	1404	1383	90.36
4	A'	1355	1335	29.54
5	A'	1135	1118	14.24
6	A"	1003	988	33.90

Atom	x (Å)	y (Å)
C1	0.123	0.740
O2	0.123	-0.560
H3	-0.963	1.074
H4	-0.756	-1.030

	C1	O2	H3	H4
C1		1.3002	1.1364	1.9764
O2	1.3002		1.9622	0.9965
H3	1.1364	1.9622		2.1145
H4	1.9764	0.9965	2.1145

Number	Element	Mulliken
1	C	-0.168
2	O	-0.378
3	H	0.128
4	H	0.418

	x	y	z	Total
	0.179	-1.905	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	3.011	-0.317	0.000
y	-0.317	3.274	0.000
z	0.000	0.000	2.119

<r²>	17.660
(<r²>)^1/2	4.202