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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	-189.106210
Energy at 298.15K	-189.107287
HF Energy	-189.106210
Nuclear repulsion energy	62.947045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3461	19.03
2	A'	1866	1799	359.63
3	A'	1277	1231	0.22
4	A'	1080	1041	177.18
5	A'	590	569	35.77
6	A"	587	566	127.05

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.064	-0.352
O3	1.162	0.179
H4	-0.779	-1.290

	C1	O2	O3	H4
C1		1.3292	1.1917	1.9012
O2	1.3292		2.2887	0.9808
O3	1.1917	2.2887		2.4340
H4	1.9012	0.9808	2.4340

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

using model chemistry: B3LYP/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	-189.109305
Energy at 298.15K	-189.110366
HF Energy	-189.109305
Nuclear repulsion energy	62.691597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3665	127.07
2	A'	1903	1835	256.41
3	A'	1229	1185	262.67
4	A'	1088	1049	63.16
5	A'	611	589	4.94
6	A"	548	529	102.24

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-0.947	-0.542
O3	1.175	0.248
H4	-1.820	-0.120

	C1	O2	O3	H4
C1		1.3452	1.1864	1.8967
O2	1.3452		2.2645	0.9696
O3	1.1864	2.2645		3.0176
H4	1.8967	0.9696	3.0176

Number	Element	Mulliken
1	C	0.374
2	O	-0.384
3	O	-0.346
4	H	0.357

	x	y	z	Total
	-1.034	-1.752	0.000	2.035
CHELPG
AIM
ESP

	x	y	z
x	3.873	0.174	0.000
y	0.174	3.107	0.000
z	0.000	0.000	2.064

<r²>	35.278
(<r²>)^1/2	5.940