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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	-114.438032
Energy at 298.15K	-114.439434
HF Energy	-114.438032
Nuclear repulsion energy	30.382937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3521	47.12
2	A'	2721	2713	171.38
3	A'	1475	1470	18.46
4	A'	1253	1249	22.69
5	A'	1173	1170	155.59
6	A"	1073	1069	110.56

Atom	x (Å)	y (Å)
C1	0.011	0.752
O2	0.011	-0.576
H3	-1.091	0.977
H4	0.942	-0.879

	C1	O2	H3	H4
C1		1.3276	1.1246	1.8782
O2	1.3276		1.9040	0.9797
H3	1.1246	1.9040		2.7531
H4	1.8782	0.9797	2.7531

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/cc-pVTZ

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	-114.431699
Energy at 298.15K	-114.433088
HF Energy	-114.431699
Nuclear repulsion energy	30.350657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3264	68.63
2	A'	2638	2630	241.11
3	A'	1435	1431	51.31
4	A'	1275	1271	27.20
5	A'	1153	1150	23.97
6	A"	1005	1002	24.32

Atom	x (Å)	y (Å)
C1	0.123	0.748
O2	0.123	-0.571
H3	-0.955	1.085
H4	-0.767	-1.008

	C1	O2	H3	H4
C1		1.3186	1.1298	1.9685
O2	1.3186		1.9756	0.9916
H3	1.1298	1.9756		2.1011
H4	1.9685	0.9916	2.1011

Number	Element	Mulliken
1	C	-0.180
2	O	-0.129
3	H	0.072
4	H	0.237

	x	y	z	Total
	0.226	-1.682	0.000	1.698
CHELPG
AIM
ESP

	x	y	z
x	2.999	-0.509	0.000
y	-0.509	2.950	0.000
z	0.000	0.000	1.919

<r²>	17.618
(<r²>)^1/2	4.197