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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	-113.802816
Energy at 298.15K	-113.804222
HF Energy	-113.802816
Nuclear repulsion energy	30.597107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3453	38.66
2	A'	2725	2674	162.80
3	A'	1481	1453	24.11
4	A'	1357	1331	56.56
5	A'	1168	1146	114.48
6	A"	1097	1077	118.81

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.568
H3	-1.105	0.955
H4	0.950	-0.869

	C1	O2	H3	H4
C1		1.3111	1.1364	1.8655
O2	1.3111		1.8887	0.9861
H3	1.1364	1.8887		2.7482
H4	1.8655	0.9861	2.7482

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/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	-113.794986
Energy at 298.15K	-113.796380
HF Energy	-113.794986
Nuclear repulsion energy	30.571368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3094	141.41
2	A'	2627	2578	260.30
3	A'	1432	1405	71.64
4	A'	1378	1352	18.00
5	A'	1168	1146	16.40
6	A"	1020	1001	35.66

Atom	x (Å)	y (Å)
C1	0.123	0.739
O2	0.123	-0.560
H3	-0.967	1.076
H4	-0.761	-1.032

	C1	O2	H3	H4
C1		1.2985	1.1417	1.9796
O2	1.2985		1.9661	1.0026
H3	1.1417	1.9661		2.1186
H4	1.9796	1.0026	2.1186

Number	Element	Mulliken
1	C	-0.158
2	O	-0.418
3	H	0.130
4	H	0.445

	x	y	z	Total
	0.446	-1.829	0.000	1.883
CHELPG
AIM
ESP

	x	y	z
x	2.542	-0.650	0.000
y	-0.650	2.401	0.000
z	0.000	0.000	1.362

<r²>	17.210
(<r²>)^1/2	4.149