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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	CS trans	¹A^'

	hartrees
Energy at 0K	-188.130146
Energy at 298.15K	-188.131315
HF Energy	-188.130146
Nuclear repulsion energy	64.114978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3965	3393	107.90
2	A'	2080	1780	565.12
3	A'	1416	1212	6.98
4	A'	1238	1060	256.28
5	A'	666	570	57.36
6	A"	629	539	184.45

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.044	-0.356
O3	1.140	0.189
H4	-0.770	-1.273

	C1	O2	O3	H4
C1		1.3087	1.1661	1.8722
O2	1.3087		2.2511	0.9571
O3	1.1661	2.2511		2.4057
H4	1.8722	0.9571	2.4057

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

using model chemistry: ROHF/6-31+G**

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	-188.129906
Energy at 298.15K	-188.131033
HF Energy	-188.129906
Nuclear repulsion energy	63.906383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4087	3498	178.56
2	A'	2132	1825	457.48
3	A'	1386	1187	382.67
4	A'	1221	1045	29.63
5	A'	686	587	8.06
6	A"	549	470	108.59

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-0.929	-0.542
O3	1.154	0.268
H4	-1.797	-0.156

	C1	O2	O3	H4
C1		1.3167	1.1602	1.8784
O2	1.3167		2.2348	0.9498
O3	1.1602	2.2348		2.9810
H4	1.8784	0.9498	2.9810

Number	Element	Mulliken
1	C	0.613
2	O	-0.654
3	O	-0.481
4	H	0.522

	x	y	z	Total
	-1.395	-1.511	0.000	2.057
CHELPG
AIM
ESP

<r²>	34.389
(<r²>)^1/2	5.864

Number	Element	Mulliken
1	C	0.572
2	O	-0.638
3	O	-0.457
4	H	0.524