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	hartrees
Energy at 0K	-117.672399
Energy at 298.15K	-117.678947
HF Energy	-117.672399
Nuclear repulsion energy	75.618848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2981	45.74
2	A'	3212	2918	31.72
3	A'	3175	2885	58.96
4	A'	3115	2830	56.83
5	A'	1609	1461	5.39
6	A'	1606	1459	12.67
7	A'	1540	1399	2.66
8	A'	1276	1159	2.01
9	A'	1142	1037	0.52
10	A'	923	839	1.56
11	A'	540	491	19.57
12	A'	381	346	1.57
13	A'	192	174	0.10
14	A"	3213	2919	35.78
15	A"	3172	2882	10.22
16	A"	3110	2825	27.61
17	A"	1600	1454	0.58
18	A"	1593	1448	0.93
19	A"	1538	1397	5.36
20	A"	1473	1338	4.65
21	A"	1200	1090	0.00
22	A"	1016	923	0.27
23	A"	1006	914	0.43
24	A"	149	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.551	0.000
C2	-0.019	-0.201	1.295
C3	-0.019	-0.201	-1.295
H4	0.426	1.531	0.000
H5	-0.788	-0.967	1.302
H6	-0.788	-0.967	-1.302
H7	0.934	-0.703	1.464
H8	-0.192	0.457	2.137
H9	0.934	-0.703	-1.464
H10	-0.192	0.457	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4972	1.4972	1.0760	2.1427	2.1427	2.1502	2.1462	2.1502	2.1462
C2	1.4972		2.5892	2.2075	1.0852	2.8145	1.0901	1.0833	2.9611	3.4986
C3	1.4972	2.5892		2.2075	2.8145	1.0852	2.9611	3.4986	1.0901	1.0833
H4	1.0760	2.2075	2.2075		3.0672	3.0672	2.7187	2.4701	2.7187	2.4701
H5	2.1427	1.0852	2.8145	3.0672		2.6047	1.7491	1.7552	3.2687	3.7701
H6	2.1427	2.8145	1.0852	3.0672	2.6047		3.2687	3.7701	1.7491	1.7552
H7	2.1502	1.0901	2.9611	2.7187	1.7491	3.2687		1.7514	2.9275	3.9472
H8	2.1462	1.0833	3.4986	2.4701	1.7552	3.7701	1.7514		3.9472	4.2743
H9	2.1502	2.9611	1.0901	2.7187	3.2687	1.7491	2.9275	3.9472		1.7514
H10	2.1462	3.4986	1.0833	2.4701	3.7701	1.7552	3.9472	4.2743	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.138	C1	C2	H7	111.446
C1	C2	H8	111.541	C1	C3	H6	111.138
C1	C3	H9	111.446	C1	C3	H10	111.541
C2	C1	C3	119.689	C2	C1	H4	117.219
C3	C1	H4	117.219	H5	C2	H7	107.040
H5	C2	H8	108.076	H6	C3	H9	107.040
H6	C3	H10	108.076	H7	C2	H8	107.387
H9	C3	H10	107.387

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

using model chemistry: ROHF/6-311+G(3df,2p)

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	-0.227
2	C	-0.321
3	C	-0.321
4	H	0.113
5	H	0.131
6	H	0.131
7	H	0.134
8	H	0.112
9	H	0.134
10	H	0.112

	x	y	z	Total
	0.300	-0.152	0.000	0.336
CHELPG
AIM
ESP

<r²>	61.320
(<r²>)^1/2	7.831

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

using model chemistry: ROHF/6-311+G(3df,2p)

States and conformations

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