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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	-114.288594
Energy at 298.15K	-114.289997
HF Energy	-114.288594
Nuclear repulsion energy	30.315662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3499	49.17
2	A'	2695	2680	190.82
3	A'	1467	1459	18.11
4	A'	1291	1284	46.01
5	A'	1163	1156	115.29
6	A"	1080	1074	104.84

Atom	x (Å)	y (Å)
C1	0.011	0.751
O2	0.011	-0.576
H3	-1.113	0.963
H4	0.955	-0.859

	C1	O2	H3	H4
C1		1.3278	1.1438	1.8669
O2	1.3278		1.9061	0.9852
H3	1.1438	1.9061		2.7562
H4	1.8669	0.9852	2.7562

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBEultrafine/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	-114.282106
Energy at 298.15K	-114.283494
HF Energy	-114.282106
Nuclear repulsion energy	30.312585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3226	76.41
2	A'	2612	2597	271.60
3	A'	1420	1411	45.91
4	A'	1309	1302	30.82
5	A'	1130	1124	11.46
6	A"	1007	1001	27.10

Atom	x (Å)	y (Å)
C1	0.125	0.746
O2	0.125	-0.570
H3	-0.974	1.082
H4	-0.774	-1.001

	C1	O2	H3	H4
C1		1.3160	1.1487	1.9651
O2	1.3160		1.9841	0.9973
H3	1.1487	1.9841		2.0930
H4	1.9651	0.9973	2.0930

Number	Element	Mulliken
1	C	-0.170
2	O	-0.052
3	H	0.041
4	H	0.181

	x	y	z	Total
	0.322	-1.768	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	2.680	-0.607	0.000
y	-0.607	2.538	0.000
z	0.000	0.000	1.463

<r²>	17.419
(<r²>)^1/2	4.174