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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	-114.230714
Energy at 298.15K	-114.232119
HF Energy	-114.230714
Nuclear repulsion energy	30.070339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3483	46.54
2	A'	2834	2709	167.58
3	A'	1509	1442	34.39
4	A'	1255	1200	37.91
5	A'	1193	1140	196.94
6	A"	1092	1044	174.03

Atom	x (Å)	y (Å)
C1	0.012	0.765
O2	0.012	-0.580
H3	-1.090	0.989
H4	0.921	-0.939

	C1	O2	H3	H4
C1		1.3458	1.1248	1.9319
O2	1.3458		1.9181	0.9770
H3	1.1248	1.9181		2.7864
H4	1.9319	0.9770	2.7864

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/6-31G

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	-114.220676
Energy at 298.15K	-114.222069
HF Energy	-114.220676
Nuclear repulsion energy	30.032524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3220	36.47
2	A'	2667	2549	266.74
3	A'	1450	1386	86.06
4	A'	1288	1231	36.31
5	A'	1188	1136	61.49
6	A"	1014	969	59.85

Atom	x (Å)	y (Å)
C1	0.121	0.762
O2	0.121	-0.573
H3	-0.968	1.094
H4	-0.726	-1.085

	C1	O2	H3	H4
C1		1.3344	1.1387	2.0315
O2	1.3344		1.9908	0.9896
H3	1.1387	1.9908		2.1921
H4	2.0315	0.9896	2.1921

Number	Element	Mulliken
1	C	-0.008
2	O	-0.543
3	H	0.127
4	H	0.423

	x	y	z	Total
	0.434	-1.452	0.000	1.515
CHELPG
AIM
ESP

	x	y	z
x	2.347	-0.665	0.000
y	-0.665	2.412	0.000
z	0.000	0.000	1.261

<r²>	17.675
(<r²>)^1/2	4.204