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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	-114.289313
Energy at 298.15K	-114.290718
HF Energy	-114.289313
Nuclear repulsion energy	30.417296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3526	35.35
2	A'	2703	2675	155.97
3	A'	1482	1467	17.52
4	A'	1293	1280	35.17
5	A'	1169	1157	119.83
6	A"	1084	1073	96.85

Atom	x (Å)	y (Å)
C1	0.011	0.750
O2	0.011	-0.574
H3	-1.106	0.960
H4	0.947	-0.866

	C1	O2	H3	H4
C1		1.3243	1.1372	1.8668
O2	1.3243		1.8984	0.9797
H3	1.1372	1.8984		2.7475
H4	1.8668	0.9797	2.7475

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-114.283073
Energy at 298.15K	-114.284465
HF Energy	-114.283073
Nuclear repulsion energy	30.407468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3285	56.59
2	A'	2633	2606	221.03
3	A'	1438	1424	45.32
4	A'	1317	1304	28.51
5	A'	1151	1139	19.34
6	A"	1013	1002	28.60

Atom	x (Å)	y (Å)
C1	0.124	0.746
O2	0.124	-0.568
H3	-0.968	1.075
H4	-0.764	-1.007

	C1	O2	H3	H4
C1		1.3138	1.1404	1.9646
O2	1.3138		1.9726	0.9903
H3	1.1404	1.9726		2.0916
H4	1.9646	0.9903	2.0916

Number	Element	Mulliken
1	C	-0.240
2	O	-0.195
3	H	0.111
4	H	0.324

	x	y	z	Total
	0.372	-1.753	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	2.658	-0.595	0.000
y	-0.595	2.608	0.000
z	0.000	0.000	1.618

<r²>	17.317
(<r²>)^1/2	4.161