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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	-188.949044
Energy at 298.15K	-188.950101
HF Energy	-188.949044
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3547	14.71
2	A'	1799	1799	294.22
3	A'	1294	1294	3.09
4	A'	1034	1034	200.77
5	A'	582	582	46.06
6	A"	577	577	195.13

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.072	-0.363
O3	1.181	0.192
H4	-0.867	-1.325

	C1	O2	O3	H4
C1		1.3450	1.2085	1.9744
O2	1.3450		2.3204	0.9840
O3	1.2085	2.3204		2.5479
H4	1.9744	0.9840	2.5479

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

using model chemistry: wB97X-D/6-31G

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	-188.953585
Energy at 298.15K	-188.954637
HF Energy	-188.953585
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3768	106.17
2	A'	1859	1859	184.93
3	A'	1201	1201	238.99
4	A'	1067	1067	109.29
5	A'	608	608	7.53
6	A"	547	547	150.78

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-0.958	-0.550
O3	1.190	0.257
H4	-1.855	-0.177

	C1	O2	O3	H4
C1		1.3626	1.2007	1.9488
O2	1.3626		2.2938	0.9720
O3	1.2007	2.2938		3.0757
H4	1.9488	0.9720	3.0757

Number	Element	Mulliken
1	C	0.490
2	O	-0.551
3	O	-0.345
4	H	0.406

	x	y	z	Total
	-0.993	-2.101	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	3.122	0.286	0.000
y	0.286	2.297	0.000
z	0.000	0.000	1.166

<r²>	35.975
(<r²>)^1/2	5.998