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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	-189.078874
Energy at 298.15K	-189.079999
HF Energy	-189.078874
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3669	12.51
2	A'	1922	1922	340.09
3	A'	1323	1323	0.98
4	A'	1127	1127	184.48
5	A'	613	613	40.56
6	A"	631	631	142.00

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.054	-0.352
O3	1.150	0.179
H4	-0.766	-1.280

	C1	O2	O3	H4
C1		1.3205	1.1801	1.8862
O2	1.3205		2.2670	0.9717
O3	1.1801	2.2670		2.4083
H4	1.8862	0.9717	2.4083

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

using model chemistry: wB97X-D/6-311G*

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	-189.081230
Energy at 298.15K	-189.082326
HF Energy	-189.081230
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3867	95.39
2	A'	1959	1959	231.71
3	A'	1285	1285	295.53
4	A'	1122	1122	53.82
5	A'	633	633	4.61
6	A"	567	567	112.78

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.938	-0.542
O3	1.164	0.251
H4	-1.806	-0.130

	C1	O2	O3	H4
C1		1.3359	1.1744	1.8852
O2	1.3359		2.2465	0.9611
O3	1.1744	2.2465		2.9945
H4	1.8852	0.9611	2.9945

Number	Element	Mulliken
1	C	0.299
2	O	-0.449
3	O	-0.252
4	H	0.402

	x	y	z	Total
	-0.926	-1.861	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	3.117	0.199	0.000
y	0.199	2.534	0.000
z	0.000	0.000	1.490

<r²>	34.509
(<r²>)^1/2	5.874