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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	-189.172385
Energy at 298.15K	-189.173470
HF Energy	-189.172385
Nuclear repulsion energy	63.349403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3592	17.00
2	A'	1871	1871	340.75
3	A'	1290	1290	0.44
4	A'	1071	1071	165.06
5	A'	598	598	31.76
6	A"	586	586	107.18

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.057	-0.357
O3	1.154	0.189
H4	-0.772	-1.290

	C1	O2	O3	H4
C1		1.3227	1.1804	1.8927
O2	1.3227		2.2775	0.9765
O3	1.1804	2.2775		2.4281
H4	1.8927	0.9765	2.4281

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

using model chemistry: B3LYPultrafine/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	-189.175472
Energy at 298.15K	-189.176545
HF Energy	-189.175472
Nuclear repulsion energy	63.094965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3811	126.33
2	A'	1907	1907	245.98
3	A'	1239	1239	241.01
4	A'	1081	1081	75.39
5	A'	622	622	4.45
6	A"	548	548	85.76

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.939	-0.546
O3	1.165	0.256
H4	-1.810	-0.130

	C1	O2	O3	H4
C1		1.3392	1.1754	1.8880
O2	1.3392		2.2522	0.9648
O3	1.1754	2.2522		2.9999
H4	1.8880	0.9648	2.9999

Number	Element	Mulliken
1	C	0.602
2	O	-0.377
3	O	-0.462
4	H	0.237

	x	y	z	Total
	-1.056	-1.662	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	3.971	0.212	0.000
y	0.212	3.487	0.000
z	0.000	0.000	2.385

<r²>	34.945
(<r²>)^1/2	5.911