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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	-189.094367
Energy at 298.15K	-189.095462
HF Energy	-189.094367
Nuclear repulsion energy	63.486980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3473	19.02
2	A'	1894	1813	344.97
3	A'	1295	1240	0.05
4	A'	1092	1045	163.00
5	A'	601	575	33.29
6	A"	595	569	106.68

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.056	-0.352
O3	1.153	0.186
H4	-0.769	-1.283

	C1	O2	O3	H4
C1		1.3180	1.1794	1.8835
O2	1.3180		2.2734	0.9744
O3	1.1794	2.2734		2.4188
H4	1.8835	0.9744	2.4188

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-189.097287
Energy at 298.15K	-189.098370
HF Energy	-189.097287
Nuclear repulsion energy	63.244582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3676	127.76
2	A'	1929	1847	253.64
3	A'	1243	1190	257.21
4	A'	1109	1061	55.05
5	A'	626	599	4.43
6	A"	554	530	85.18

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.939	-0.541
O3	1.165	0.253
H4	-1.804	-0.118

	C1	O2	O3	H4
C1		1.3329	1.1745	1.8783
O2	1.3329		2.2486	0.9633
O3	1.1745	2.2486		2.9919
H4	1.8783	0.9633	2.9919

Number	Element	Mulliken
1	C	0.641
2	O	-0.378
3	O	-0.486
4	H	0.222

	x	y	z	Total
	-1.090	-1.681	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	3.918	0.196	0.000
y	0.196	3.420	0.000
z	0.000	0.000	2.348

<r²>	34.727
(<r²>)^1/2	5.893