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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	-114.395302
Energy at 298.15K	-114.396724
HF Energy	-114.395302
Nuclear repulsion energy	30.780534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3567	43.92
2	A'	2856	2749	164.15
3	A'	1544	1486	29.01
4	A'	1352	1302	67.78
5	A'	1246	1199	128.06
6	A"	1132	1090	133.69

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.566
H3	-1.084	0.966
H4	0.926	-0.883

	C1	O2	H3	H4
C1		1.3080	1.1177	1.8643
O2	1.3080		1.8835	0.9675
H3	1.1177	1.8835		2.7307
H4	1.8643	0.9675	2.7307

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/6-311G*

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	-114.386211
Energy at 298.15K	-114.387622
HF Energy	-114.386211
Nuclear repulsion energy	30.703757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3354	35.81
2	A'	2742	2640	254.05
3	A'	1497	1441	65.40
4	A'	1357	1307	58.99
5	A'	1261	1214	23.71
6	A"	1043	1004	43.16

Atom	x (Å)	y (Å)
C1	0.122	0.740
O2	0.122	-0.562
H3	-0.955	1.068
H4	-0.749	-1.007

	C1	O2	H3	H4
C1		1.3022	1.1260	1.9517
O2	1.3022		1.9542	0.9773
H3	1.1260	1.9542		2.0856
H4	1.9517	0.9773	2.0856

Number	Element	Mulliken
1	C	-0.200
2	O	-0.393
3	H	0.171
4	H	0.423

	x	y	z	Total
	0.311	-1.675	0.000	1.704
CHELPG
AIM
ESP

	x	y	z
x	2.495	-0.551	0.000
y	-0.551	2.504	0.000
z	0.000	0.000	1.530

<r²>	17.213
(<r²>)^1/2	4.149