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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	-189.095062
Energy at 298.15K	-189.096164
HF Energy	-189.095062
Nuclear repulsion energy	63.394462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3473	18.70
2	A'	1890	1818	319.94
3	A'	1303	1253	0.02
4	A'	1092	1050	157.66
5	A'	603	580	32.35
6	A"	600	577	106.05

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.058	-0.352
O3	1.154	0.183
H4	-0.764	-1.282

	C1	O2	O3	H4
C1		1.3209	1.1814	1.8824
O2	1.3209		2.2756	0.9752
O3	1.1814	2.2756		2.4132
H4	1.8824	0.9752	2.4132

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

using model chemistry: B3PW91/cc-pVTZ

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	-189.097555
Energy at 298.15K	-189.098639
HF Energy	-189.097555
Nuclear repulsion energy	63.131795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3678	121.00
2	A'	1924	1850	227.69
3	A'	1247	1199	256.92
4	A'	1110	1067	55.45
5	A'	626	602	4.15
6	A"	554	533	86.00

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.941	-0.542
O3	1.166	0.251
H4	-1.804	-0.114

	C1	O2	O3	H4
C1		1.3366	1.1767	1.8779
O2	1.3366		2.2512	0.9639
O3	1.1767	2.2512		2.9926
H4	1.8779	0.9639	2.9926

Number	Element	Mulliken
1	C	0.174
2	O	-0.190
3	O	-0.188
4	H	0.204

	x	y	z	Total
	-1.062	-1.712	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	3.463	0.242	0.000
y	0.242	2.952	0.000
z	0.000	0.000	1.881

<r²>	34.612
(<r²>)^1/2	5.883