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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	-113.741561
Energy at 298.15K	-113.742944
HF Energy	-113.741561
Nuclear repulsion energy	29.362937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3200	4.05
2	A'	2598	2584	187.79
3	A'	1475	1467	30.41
4	A'	1199	1193	14.61
5	A'	1086	1080	126.64
6	A"	1061	1055	125.15

Atom	x (Å)	y (Å)
C1	0.010	0.784
O2	0.010	-0.596
H3	-1.118	0.974
H4	0.973	-0.912

	C1	O2	H3	H4
C1		1.3801	1.1443	1.9507
O2	1.3801		1.9331	1.0135
H3	1.1443	1.9331		2.8161
H4	1.9507	1.0135	2.8161

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/3-21G

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	-113.734252
Energy at 298.15K	-113.735619
HF Energy	-113.734252
Nuclear repulsion energy	29.489118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2764	2749	234.03
2	A'	2450	2436	311.82
3	A'	1409	1401	73.83
4	A'	1230	1223	7.38
5	A'	1055	1049	13.39
6	A"	996	990	30.95

Atom	x (Å)	y (Å)
C1	0.125	0.770
O2	0.125	-0.581
H3	-0.973	1.121
H4	-0.781	-1.091

	C1	O2	H3	H4
C1		1.3511	1.1530	2.0695
O2	1.3511		2.0260	1.0393
H3	1.1530	2.0260		2.2207
H4	2.0695	1.0393	2.2207

Number	Element	Mulliken
1	C	-0.059
2	O	-0.449
3	H	0.138
4	H	0.370

	x	y	z	Total
	0.488	-1.630	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	2.420	-0.750	0.000
y	-0.750	2.338	0.000
z	0.000	0.000	1.128

<r²>	18.047
(<r²>)^1/2	4.248