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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	-189.062884
Energy at 298.15K	-189.063943
HF Energy	-189.062884
Nuclear repulsion energy	62.775025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3428	6.74
2	A'	1805	1779	301.72
3	A'	1259	1240	0.24
4	A'	1013	999	153.83
5	A'	579	570	29.86
6	A"	582	573	113.18

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.067	-0.359
O3	1.164	0.188
H4	-0.773	-1.297

	C1	O2	O3	H4
C1		1.3361	1.1918	1.9049
O2	1.3361		2.2974	0.9826
O3	1.1918	2.2974		2.4404
H4	1.9049	0.9826	2.4404

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

using model chemistry: B97D3/TZVP

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	-189.066276
Energy at 298.15K	-189.067323
HF Energy	-189.066276
Nuclear repulsion energy	62.518755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3656	92.69
2	A'	1838	1812	207.47
3	A'	1202	1185	218.48
4	A'	1032	1017	81.58
5	A'	602	593	6.08
6	A"	543	535	97.78

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.948	-0.550
O3	1.175	0.252
H4	-1.817	-0.118

	C1	O2	O3	H4
C1		1.3544	1.1867	1.8947
O2	1.3544		2.2698	0.9707
O3	1.1867	2.2698		3.0155
H4	1.8947	0.9707	3.0155

Number	Element	Mulliken
1	C	0.190
2	O	-0.239
3	O	-0.218
4	H	0.267

	x	y	z	Total
	-0.954	-1.789	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.696	0.264	0.000
y	0.264	3.052	0.000
z	0.000	0.000	1.837

<r²>	35.272
(<r²>)^1/2	5.939