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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	-187.981263
Energy at 298.15K	-187.982321
HF Energy	-187.981263
Nuclear repulsion energy	62.005323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3169	2.29
2	A'	1814	1723	223.01
3	A'	1317	1251	6.70
4	A'	1014	963	146.66
5	A'	580	551	41.81
6	A"	583	554	157.93

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.076	-0.365
O3	1.181	0.201
H4	-0.836	-1.340

	C1	O2	O3	H4
C1		1.3453	1.2054	1.9681
O2	1.3453		2.3272	1.0039
O3	1.2054	2.3272		2.5381
H4	1.9681	1.0039	2.5381

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

using model chemistry: mPW1PW91/3-21G*

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	-187.983473
Energy at 298.15K	-187.984500
HF Energy	-187.983473
Nuclear repulsion energy	61.731164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3413	79.48
2	A'	1862	1768	130.97
3	A'	1201	1140	200.49
4	A'	1043	991	104.32
5	A'	604	574	7.98
6	A"	521	495	129.00

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-0.958	-0.562
O3	1.190	0.268
H4	-1.856	-0.148

	C1	O2	O3	H4
C1		1.3692	1.1993	1.9397
O2	1.3692		2.3032	0.9889
O3	1.1993	2.3032		3.0744
H4	1.9397	0.9889	3.0744

Number	Element	Mulliken
1	C	0.596
2	O	-0.553
3	O	-0.425
4	H	0.382

	x	y	z	Total
	-0.872	-2.117	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	2.753	0.339	0.000
y	0.339	2.208	0.000
z	0.000	0.000	0.994

<r²>	35.807
(<r²>)^1/2	5.984