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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	-189.182098
Energy at 298.15K	-189.183183
HF Energy	-189.182098
Nuclear repulsion energy	63.303201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3449	16.58
2	A'	1866	1796	326.43
3	A'	1296	1248	0.40
4	A'	1071	1031	162.42
5	A'	598	576	31.93
6	A"	590	568	107.71

Atom	x (Å)	y (Å)
C1	0.000	0.472
O2	-1.066	-0.345
O3	1.155	0.147
H4	-0.712	-1.253

	C1	O2	O3	H4
C1		1.3432	1.1996	1.8665
O2	1.3432		2.2745	0.9744
O3	1.1996	2.2745		2.3336
H4	1.8665	0.9744	2.3336

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

using model chemistry: B3LYP/Def2TZVPP

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	-189.185092
Energy at 298.15K	-189.186160
HF Energy	-189.185092
Nuclear repulsion energy	63.041920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3659	122.22
2	A'	1901	1830	229.90
3	A'	1240	1194	241.03
4	A'	1083	1042	76.38
5	A'	622	599	4.30
6	A"	544	524	87.90

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.938	-0.534
O3	1.164	0.244
H4	-1.808	-0.118

	C1	O2	O3	H4
C1		1.3280	1.1756	1.8823
O2	1.3280		2.2417	0.9636
O3	1.1756	2.2417		2.9941
H4	1.8823	0.9636	2.9941

Number	Element	Mulliken
1	C	0.206
2	O	-0.216
3	O	-0.192
4	H	0.203

	x	y	z	Total
	-1.044	-1.709	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	3.670	0.240	0.000
y	0.240	3.148	0.000
z	0.000	0.000	2.039

<r²>	34.878
(<r²>)^1/2	5.906