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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	-188.206664
Energy at 298.15K	-188.207829
HF Energy	-188.206664
Nuclear repulsion energy	64.457547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4034	3665	94.26
2	A'	2057	1869	503.82
3	A'	1410	1281	3.48
4	A'	1220	1109	243.72
5	A'	672	610	48.09
6	A"	613	557	148.30

Atom	x (Å)	y (Å)
C1	0.000	0.430
O2	-1.038	-0.358
O3	1.134	0.194
H4	-0.764	-1.267

	C1	O2	O3	H4
C1		1.3038	1.1581	1.8615
O2	1.3038		2.2414	0.9493
O3	1.1581	2.2414		2.3956
H4	1.8615	0.9493	2.3956

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

using model chemistry: HF/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	-188.207698
Energy at 298.15K	-188.208827
HF Energy	-188.207698
Nuclear repulsion energy	64.222688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4159	3779	174.64
2	A'	2103	1911	401.68
3	A'	1372	1246	339.21
4	A'	1197	1087	48.18
5	A'	693	630	6.10
6	A"	545	496	91.67

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-0.923	-0.544
O3	1.146	0.271
H4	-1.785	-0.162

	C1	O2	O3	H4
C1		1.3137	1.1524	1.8684
O2	1.3137		2.2243	0.9425
O3	1.1524	2.2243		2.9629
H4	1.8684	0.9425	2.9629

Number	Element	Mulliken
1	C	0.911
2	O	-0.497
3	O	-0.641
4	H	0.226

	x	y	z	Total
	-1.375	-1.517	0.000	2.047
CHELPG
AIM
ESP

	x	y	z
x	3.356	0.079	0.000
y	0.079	2.799	0.000
z	0.000	0.000	2.080

<r²>	34.047
(<r²>)^1/2	5.835