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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	-114.395588
Energy at 298.15K	-114.396979
HF Energy	-114.395588
Nuclear repulsion energy	29.780656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3497	44.03
2	A'	2844	2734	166.91
3	A'	1477	1420	39.36
4	A'	1205	1158	23.32
5	A'	1156	1111	224.37
6	A"	1064	1022	184.25

Atom	x (Å)	y (Å)
C1	0.012	0.774
O2	0.012	-0.588
H3	-1.091	1.005
H4	0.927	-0.946

	C1	O2	H3	H4
C1		1.3618	1.1269	1.9487
O2	1.3618		1.9371	0.9828
H3	1.1269	1.9371		2.8070
H4	1.9487	0.9828	2.8070

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3LYP/SDD

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	-114.385111
Energy at 298.15K	-114.386486
HF Energy	-114.385111
Nuclear repulsion energy	29.724609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3232	39.87
2	A'	2682	2578	261.41
3	A'	1417	1362	88.34
4	A'	1234	1187	34.25
5	A'	1142	1098	71.79
6	A"	983	945	46.86

Atom	x (Å)	y (Å)
C1	0.121	0.772
O2	0.121	-0.580
H3	-0.970	1.107
H4	-0.728	-1.099

	C1	O2	H3	H4
C1		1.3512	1.1413	2.0547
O2	1.3512		2.0083	0.9956
H3	1.1413	2.0083		2.2192
H4	2.0547	0.9956	2.2192

Number	Element	Mulliken
1	C	-0.136
2	O	-0.396
3	H	0.133
4	H	0.400

	x	y	z	Total
	0.265	-1.502	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	2.306	-0.585	0.000
y	-0.585	2.612	0.000
z	0.000	0.000	1.416

<r²>	17.999
(<r²>)^1/2	4.242