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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	-188.007050
Energy at 298.15K	-188.008037
HF Energy	-188.007050
Nuclear repulsion energy	60.987625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2964	2948	40.69
2	A'	1683	1674	166.50
3	A'	1263	1256	10.88
4	A'	898	893	79.85
5	A'	532	529	27.20
6	A"	563	559	111.54

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.096	-0.372
O3	1.199	0.207
H4	-0.826	-1.367

	C1	O2	O3	H4
C1		1.3685	1.2230	1.9936
O2	1.3685		2.3670	1.0309
O3	1.2230	2.3670		2.5648
H4	1.9936	1.0309	2.5648

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

using model chemistry: BLYP/3-21G

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	-188.009497
Energy at 298.15K	-188.010458
HF Energy	-188.009497
Nuclear repulsion energy	60.570628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3320	27.89
2	A'	1727	1717	89.45
3	A'	1159	1153	164.55
4	A'	926	921	85.92
5	A'	558	555	9.70
6	A"	504	502	109.43

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-0.972	-0.584
O3	1.206	0.275
H4	-1.874	-0.135

	C1	O2	O3	H4
C1		1.4076	1.2166	1.9588
O2	1.4076		2.3414	1.0083
O3	1.2166	2.3414		3.1077
H4	1.9588	1.0083	3.1077

Number	Element	Mulliken
1	C	0.498
2	O	-0.463
3	O	-0.366
4	H	0.332

	x	y	z	Total
	-0.697	-2.045	0.000	2.160
CHELPG
AIM
ESP

	x	y	z
x	2.908	0.493	0.000
y	0.493	2.533	0.000
z	0.000	0.000	1.011

<r²>	36.618
(<r²>)^1/2	6.051