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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	CS trans	¹A^'

	hartrees
Energy at 0K	-189.056336
Energy at 298.15K	-189.057437
HF Energy	-189.056336
Nuclear repulsion energy	63.310984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3673	47.37
2	A'	1925	1925	364.08
3	A'	1312	1312	0.00
4	A'	1123	1123	187.81
5	A'	610	610	36.48
6	A"	583	583	113.08

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.059	-0.354
O3	1.153	0.181
H4	-0.753	-1.281

	C1	O2	O3	H4
C1		1.3257	1.1825	1.8819
O2	1.3257		2.2756	0.9760
O3	1.1825	2.2756		2.4023
H4	1.8819	0.9760	2.4023

All results from a given calculation for HOCO (Hydrocarboxyl radical)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-189.058872
Energy at 298.15K	-189.059976
HF Energy	-189.058872
Nuclear repulsion energy	63.057045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3834	150.14
2	A'	1964	1964	264.28
3	A'	1268	1268	262.90
4	A'	1117	1117	62.40
5	A'	628	628	3.05
6	A"	577	577	87.53

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.941	-0.543
O3	1.167	0.250
H4	-1.809	-0.118

	C1	O2	O3	H4
C1		1.3391	1.1777	1.8842
O2	1.3391		2.2514	0.9663
O3	1.1777	2.2514		2.9979
H4	1.8842	0.9663	2.9979

Number	Element	Mulliken
1	C	0.376
2	O	-0.228
3	O	-0.260
4	H	0.112

	x	y	z	Total
	-1.059	-1.631	0.000	1.944
CHELPG
AIM
ESP

	x	y	z
x	3.830	0.090	0.000
y	0.090	3.292	0.000
z	0.000	0.000	2.318

<r²>	34.864
(<r²>)^1/2	5.905