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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	-189.105931
Energy at 298.15K	-189.107044
HF Energy	-189.105931
Nuclear repulsion energy	63.530953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3530	29.84
2	A'	1911	1827	331.45
3	A'	1317	1259	0.11
4	A'	1113	1064	178.47
5	A'	613	586	34.39
6	A"	603	577	110.18

Atom	x (Å)	y (Å)
C1	0.000	0.471
O2	-1.060	-0.343
O3	1.147	0.145
H4	-0.699	-1.243

	C1	O2	O3	H4
C1		1.3366	1.1930	1.8510
O2	1.3366		2.2608	0.9697
O3	1.1930	2.2608		2.3096
H4	1.8510	0.9697	2.3096

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

using model chemistry: wB97X-D/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	-189.108676
Energy at 298.15K	-189.109766
HF Energy	-189.108676
Nuclear repulsion energy	63.267875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3707	127.45
2	A'	1948	1862	239.21
3	A'	1263	1207	268.86
4	A'	1127	1077	55.79
5	A'	633	605	3.83
6	A"	551	527	87.74

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.936	-0.528
O3	1.161	0.236
H4	-1.797	-0.103

	C1	O2	O3	H4
C1		1.3240	1.1737	1.8681
O2	1.3240		2.2323	0.9598
O3	1.1737	2.2323		2.9774
H4	1.8681	0.9598	2.9774

Number	Element	Mulliken
1	C	0.177
2	O	-0.191
3	O	-0.192
4	H	0.206

	x	y	z	Total
	-1.074	-1.719	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.437	0.183	0.000
y	0.183	2.855	0.000
z	0.000	0.000	1.882

<r²>	34.460
(<r²>)^1/2	5.870