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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	-114.397348
Energy at 298.15K	-114.398753
HF Energy	-114.397348
Nuclear repulsion energy	30.570621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3580	58.52
2	A'	2758	2722	156.70
3	A'	1480	1461	22.51
4	A'	1269	1253	46.30
5	A'	1184	1169	151.56
6	A"	1076	1062	108.30

Atom	x (Å)	y (Å)
C1	-0.011	0.746
O2	-0.011	-0.572
H3	1.087	0.977
H4	-0.934	-0.876

	C1	O2	H3	H4
C1		1.3186	1.1222	1.8670
O2	1.3186		1.8990	0.9721
H3	1.1222	1.8990		2.7425
H4	1.8670	0.9721	2.7425

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-114.390462
Energy at 298.15K	-114.391853
HF Energy	-114.390462
Nuclear repulsion energy	30.496162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3353	46.10
2	A'	2663	2628	226.42
3	A'	1438	1420	50.02
4	A'	1286	1269	40.78
5	A'	1166	1151	31.32
6	A"	1004	991	25.85

Atom	x (Å)	y (Å)
C1	0.123	0.745
O2	0.123	-0.568
H3	-0.956	1.077
H4	-0.760	-0.999

	C1	O2	H3	H4
C1		1.3132	1.1289	1.9543
O2	1.3132		1.9677	0.9819
H3	1.1289	1.9677		2.0854
H4	1.9543	0.9819	2.0854

Number	Element	Mulliken
1	C	-0.105
2	O	-0.275
3	H	0.116
4	H	0.263

	x	y	z	Total
	-0.139	-1.691	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	3.267	0.241	0.000
y	0.241	3.499	0.000
z	0.000	0.000	2.477

<r²>	17.628
(<r²>)^1/2	4.199