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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	-188.983553
Energy at 298.15K	-188.984656
HF Energy	-188.983553
Nuclear repulsion energy	63.613397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3653	21.99
2	A'	1913	1913	357.92
3	A'	1303	1303	0.09
4	A'	1107	1107	164.74
5	A'	606	606	34.14
6	A"	599	599	108.19

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.055	-0.351
O3	1.151	0.185
H4	-0.768	-1.280

	C1	O2	O3	H4
C1		1.3148	1.1773	1.8790
O2	1.3148		2.2691	0.9729
O3	1.1773	2.2691		2.4137
H4	1.8790	0.9729	2.4137

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

using model chemistry: HSEh1PBE/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	-188.986248
Energy at 298.15K	-188.987336
HF Energy	-188.986248
Nuclear repulsion energy	63.373821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3863	133.42
2	A'	1948	1948	265.89
3	A'	1253	1253	266.56
4	A'	1123	1123	47.89
5	A'	630	630	4.38
6	A"	555	555	85.33

Atom	x (Å)	y (Å)
C1	0.000	0.403
O2	-0.938	-0.540
O3	1.163	0.252
H4	-1.802	-0.117

	C1	O2	O3	H4
C1		1.3292	1.1725	1.8752
O2	1.3292		2.2446	0.9619
O3	1.1725	2.2446		2.9874
H4	1.8752	0.9619	2.9874

Number	Element	Mulliken
1	C	0.654
2	O	-0.381
3	O	-0.495
4	H	0.221

	x	y	z	Total
	-1.110	-1.670	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	3.896	0.186	0.000
y	0.186	3.408	0.000
z	0.000	0.000	2.346

<r²>	34.654
(<r²>)^1/2	5.887