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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	-189.025753
Energy at 298.15K	-189.026845
HF Energy	-189.025753
Nuclear repulsion energy	63.306857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3520	49.05
2	A'	1941	1849	399.63
3	A'	1295	1233	3.57
4	A'	1134	1079	204.51
5	A'	608	579	42.68
6	A"	581	553	137.82

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.058	-0.350
O3	1.154	0.177
H4	-0.767	-1.282

	C1	O2	O3	H4
C1		1.3233	1.1845	1.8897
O2	1.3233		2.2736	0.9764
O3	1.1845	2.2736		2.4121
H4	1.8897	0.9764	2.4121

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

using model chemistry: M06-2X/6-31+G**

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	-189.028351
Energy at 298.15K	-189.029449
HF Energy	-189.028351
Nuclear repulsion energy	63.047640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3676	163.86
2	A'	1981	1886	285.49
3	A'	1250	1190	300.61
4	A'	1132	1078	44.39
5	A'	628	598	4.01
6	A"	577	550	106.74

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.941	-0.539
O3	1.168	0.247
H4	-1.814	-0.122

	C1	O2	O3	H4
C1		1.3368	1.1794	1.8900
O2	1.3368		2.2515	0.9666
O3	1.1794	2.2515		3.0046
H4	1.8900	0.9666	3.0046

Number	Element	Mulliken
1	C	0.396
2	O	-0.416
3	O	-0.356
4	H	0.375

	x	y	z	Total
	-1.049	-1.733	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	3.711	0.058	0.000
y	0.058	2.941	-0.000
z	0.000	-0.000	1.966

<r²>	34.903
(<r²>)^1/2	5.908