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	hartrees
Energy at 0K	-118.488431
Energy at 298.15K	-118.494551
HF Energy	-118.488431
Nuclear repulsion energy	75.736385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	22.65
2	A'	3117	3117	14.71
3	A'	3043	3043	43.27
4	A'	2975	2975	44.28
5	A'	1492	1492	6.22
6	A'	1479	1479	15.81
7	A'	1410	1410	4.98
8	A'	1181	1181	2.65
9	A'	1024	1024	0.02
10	A'	900	900	2.12
11	A'	388	388	10.98
12	A'	346	346	16.82
13	A'	114	114	1.14
14	A"	3118	3118	24.38
15	A"	3043	3043	5.79
16	A"	2971	2971	25.95
17	A"	1477	1477	1.03
18	A"	1468	1468	0.94
19	A"	1414	1414	9.89
20	A"	1366	1366	1.18
21	A"	1162	1162	0.15
22	A"	943	943	0.86
23	A"	936	936	0.00
24	A"	119	119	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.197	1.288
C3	-0.009	-0.197	-1.288
H4	0.192	1.598	0.000
H5	-0.773	-0.980	1.304
H6	-0.773	-0.980	-1.304
H7	0.948	-0.705	1.471
H8	-0.187	0.464	2.136
H9	0.948	-0.705	-1.471
H10	-0.187	0.464	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4821	1.4821	1.0821	2.1403	2.1403	2.1496	2.1449	2.1496	2.1449
C2	1.4821		2.5769	2.2192	1.0943	2.8136	1.0995	1.0895	2.9649	3.4924
C3	1.4821	2.5769		2.2192	2.8136	1.0943	2.9649	3.4924	1.0995	1.0895
H4	1.0821	2.2192	2.2192		3.0468	3.0468	2.8360	2.4485	2.8360	2.4485
H5	2.1403	1.0943	2.8136	3.0468		2.6074	1.7516	1.7671	3.2772	3.7767
H6	2.1403	2.8136	1.0943	3.0468	2.6074		3.2772	3.7767	1.7516	1.7671
H7	2.1496	1.0995	2.9649	2.8360	1.7516	3.2772		1.7599	2.9422	3.9584
H8	2.1449	1.0895	3.4924	2.4485	1.7671	3.7767	1.7599		3.9584	4.2726
H9	2.1496	2.9649	1.0995	2.8360	3.2772	1.7516	2.9422	3.9584		1.7599
H10	2.1449	3.4924	1.0895	2.4485	3.7767	1.7671	3.9584	4.2726	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.462	C1	C2	H7	111.892
C1	C2	H8	112.140	C1	C3	H6	111.462
C1	C3	H9	111.892	C1	C3	H10	112.140
C2	C1	C3	120.769	C2	C1	H4	119.046
C3	C1	H4	119.046	H5	C2	H7	105.958
H5	C2	H8	108.037	H6	C3	H9	105.958
H6	C3	H10	108.037	H7	C2	H8	107.027
H9	C3	H10	107.027

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

using model chemistry: mPW1PW91/6-311+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	-0.253
2	C	-0.302
3	C	-0.302
4	H	0.108
5	H	0.130
6	H	0.130
7	H	0.134
8	H	0.110
9	H	0.134
10	H	0.110

	x	y	z	Total
	0.161	-0.143	0.000	0.215
CHELPG
AIM
ESP

	x	y	z
x	5.192	-0.048	0.000
y	-0.048	5.731	0.000
z	0.000	0.000	6.679

<r²>	61.064
(<r²>)^1/2	7.814

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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