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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	-114.305033
Energy at 298.15K	-114.306450
HF Energy	-114.305033
Nuclear repulsion energy	30.725744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3606	76.99
2	A'	2871	2760	134.74
3	A'	1501	1443	23.71
4	A'	1352	1300	91.23
5	A'	1217	1170	125.35
6	A"	1096	1054	115.46

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.569
H3	-1.088	0.976
H4	0.931	-0.873

	C1	O2	H3	H4
C1		1.3095	1.1244	1.8577
O2	1.3095		1.8963	0.9687
H3	1.1244	1.8963		2.7382
H4	1.8577	0.9687	2.7382

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-114.297260
Energy at 298.15K	-114.298664
HF Energy	-114.297260
Nuclear repulsion energy	30.627502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3465	17.88
2	A'	2784	2677	197.04
3	A'	1458	1402	53.37
4	A'	1351	1300	73.12
5	A'	1218	1171	27.06
6	A"	1016	977	27.31

Atom	x (Å)	y (Å)
C1	0.123	0.741
O2	0.123	-0.567
H3	-0.958	1.073
H4	-0.759	-0.984

	C1	O2	H3	H4
C1		1.3076	1.1305	1.9368
O2	1.3076		1.9634	0.9750
H3	1.1305	1.9634		2.0659
H4	1.9368	0.9750	2.0659

Number	Element	Mulliken
1	C	0.111
2	O	-0.254
3	H	-0.081
4	H	0.224

	x	y	z	Total
	0.142	-1.667	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	3.244	-0.265	0.000
y	-0.265	3.356	0.000
z	0.000	0.000	2.415

<r²>	17.508
(<r²>)^1/2	4.184