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	hartrees
Energy at 0K	-118.536059
Energy at 298.15K	-118.542136
HF Energy	-118.536059
Nuclear repulsion energy	75.585876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3072	23.36
2	A'	3083	2987	15.61
3	A'	3004	2911	49.19
4	A'	2938	2847	58.08
5	A'	1491	1445	5.02
6	A'	1478	1432	13.26
7	A'	1413	1369	3.99
8	A'	1182	1145	2.08
9	A'	1027	995	0.02
10	A'	886	858	1.93
11	A'	384	372	7.44
12	A'	344	333	18.60
13	A'	100	97	1.50
14	A"	3085	2989	29.24
15	A"	3003	2910	7.52
16	A"	2935	2843	24.53
17	A"	1477	1431	1.11
18	A"	1467	1422	0.42
19	A"	1409	1366	6.81
20	A"	1371	1329	2.94
21	A"	1145	1109	0.26
22	A"	949	920	0.69
23	A"	942	912	0.09
24	A"	114	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.535	0.000
C2	-0.008	-0.197	1.293
C3	-0.008	-0.197	-1.293
H4	0.170	1.602	0.000
H5	-0.782	-0.972	1.317
H6	-0.782	-0.972	-1.317
H7	0.944	-0.719	1.469
H8	-0.170	0.468	2.141
H9	0.944	-0.719	-1.469
H10	-0.170	0.468	-2.141

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4862	1.4862	1.0812	2.1454	2.1454	2.1540	2.1481	2.1540	2.1481
C2	1.4862		2.5863	2.2225	1.0949	2.8302	1.1002	1.0894	2.9684	3.5016
C3	1.4862	2.5863		2.2225	2.8302	1.0949	2.9684	3.5016	1.1002	1.0894
H4	1.0812	2.2225	2.2225		3.0433	3.0433	2.8538	2.4465	2.8538	2.4465
H5	2.1454	1.0949	2.8302	3.0433		2.6335	1.7509	1.7677	3.2871	3.7949
H6	2.1454	2.8302	1.0949	3.0433	2.6335		3.2871	3.7949	1.7509	1.7677
H7	2.1540	1.1002	2.9684	2.8538	1.7509	3.2871		1.7607	2.9389	3.9603
H8	2.1481	1.0894	3.5016	2.4465	1.7677	3.7949	1.7607		3.9603	4.2819
H9	2.1540	2.9684	1.1002	2.8538	3.2871	1.7509	2.9389	3.9603		1.7607
H10	2.1481	3.5016	1.0894	2.4465	3.7949	1.7677	3.9603	4.2819	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.548	C1	C2	H7	111.921
C1	C2	H8	112.117	C1	C3	H6	111.548
C1	C3	H9	111.921	C1	C3	H10	112.117
C2	C1	C3	120.949	C2	C1	H4	119.080
C3	C1	H4	119.080	H5	C2	H7	105.809
H5	C2	H8	108.055	H6	C3	H9	105.809
H6	C3	H10	108.055	H7	C2	H8	107.056
H9	C3	H10	107.056

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.455
2	C	-0.746
3	C	-0.746
4	H	0.473
5	H	0.232
6	H	0.232
7	H	0.245
8	H	0.259
9	H	0.245
10	H	0.259

	x	y	z	Total
	0.137	-0.131	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	5.452	-0.066	0.000
y	-0.066	6.059	0.000
z	0.000	0.000	6.998

<r²>	61.516
(<r²>)^1/2	7.843

All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)