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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	-114.468683
Energy at 298.15K	-114.470096
HF Energy	-114.468683
Nuclear repulsion energy	30.755801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3572	74.45
2	A'	2850	2757	132.06
3	A'	1501	1452	22.61
4	A'	1323	1280	73.38
5	A'	1215	1175	144.92
6	A"	1088	1052	115.40

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.568
H3	-1.075	0.984
H4	0.926	-0.884

	C1	O2	H3	H4
C1		1.3092	1.1124	1.8656
O2	1.3092		1.8938	0.9688
H3	1.1124	1.8938		2.7376
H4	1.8656	0.9688	2.7376

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3LYP/aug-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	-114.461229
Energy at 298.15K	-114.462631
HF Energy	-114.461229
Nuclear repulsion energy	30.669102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3409	20.43
2	A'	2764	2674	193.20
3	A'	1468	1420	52.01
4	A'	1327	1284	60.84
5	A'	1216	1177	36.32
6	A"	1015	982	25.62

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.566
H3	-0.946	1.075
H4	-0.756	-0.994

	C1	O2	H3	H4
C1		1.3065	1.1182	1.9436
O2	1.3065		1.9571	0.9762
H3	1.1182	1.9571		2.0770
H4	1.9436	0.9762	2.0770

Number	Element	Mulliken
1	C	-0.393
2	O	-0.152
3	H	0.325
4	H	0.220

	x	y	z	Total
	0.127	-1.652	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	3.286	-0.256	-0.000
y	-0.256	3.450	0.000
z	-0.000	0.000	2.549

<r²>	17.537
(<r²>)^1/2	4.188