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	hartrees
Energy at 0K	-118.522970
Energy at 298.15K	-118.529048
HF Energy	-118.522970
Nuclear repulsion energy	75.553137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3063	22.99
2	A'	3081	2980	15.59
3	A'	3003	2904	47.65
4	A'	2938	2841	54.39
5	A'	1492	1443	5.56
6	A'	1479	1430	14.08
7	A'	1414	1367	4.21
8	A'	1180	1141	2.28
9	A'	1024	991	0.01
10	A'	885	856	1.85
11	A'	384	371	7.61
12	A'	343	332	19.49
13	A'	102	98	1.65
14	A"	3083	2981	29.57
15	A"	3001	2902	7.44
16	A"	2933	2837	23.39
17	A"	1477	1429	1.26
18	A"	1468	1420	0.37
19	A"	1408	1362	7.00
20	A"	1369	1324	3.05
21	A"	1144	1107	0.31
22	A"	947	916	0.69
23	A"	940	909	0.06
24	A"	114	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.536	0.000
C2	-0.009	-0.197	1.293
C3	-0.009	-0.197	-1.293
H4	0.172	1.603	0.000
H5	-0.783	-0.971	1.317
H6	-0.783	-0.971	-1.317
H7	0.944	-0.721	1.469
H8	-0.169	0.467	2.142
H9	0.944	-0.721	-1.469
H10	-0.169	0.467	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4867	1.4867	1.0820	2.1465	2.1465	2.1551	2.1494	2.1551	2.1494
C2	1.4867		2.5868	2.2238	1.0955	2.8313	1.1008	1.0900	2.9688	3.5031
C3	1.4867	2.5868		2.2238	2.8313	1.0955	2.9688	3.5031	1.1008	1.0900
H4	1.0820	2.2238	2.2238		3.0453	3.0453	2.8553	2.4485	2.8553	2.4485
H5	2.1465	1.0955	2.8313	3.0453		2.6349	1.7517	1.7683	3.2882	3.7969
H6	2.1465	2.8313	1.0955	3.0453	2.6349		3.2882	3.7969	1.7517	1.7683
H7	2.1551	1.1008	2.9688	2.8553	1.7517	3.2882		1.7614	2.9389	3.9616
H8	2.1494	1.0900	3.5031	2.4485	1.7683	3.7969	1.7614		3.9616	4.2846
H9	2.1551	2.9688	1.1008	2.8553	3.2882	1.7517	2.9389	3.9616		1.7614
H10	2.1494	3.5031	1.0900	2.4485	3.7969	1.7683	3.9616	4.2846	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.564	C1	C2	H7	111.934
C1	C2	H8	112.145	C1	C3	H6	111.564
C1	C3	H9	111.934	C1	C3	H10	112.145
C2	C1	C3	120.912	C2	C1	H4	119.090
C3	C1	H4	119.090	H5	C2	H7	105.802
H5	C2	H8	108.023	H6	C3	H9	105.802
H6	C3	H10	108.023	H7	C2	H8	107.033
H9	C3	H10	107.033

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

using model chemistry: B3LYP/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	-0.229
2	C	-0.394
3	C	-0.394
4	H	0.140
5	H	0.149
6	H	0.149
7	H	0.152
8	H	0.137
9	H	0.152
10	H	0.137

	x	y	z	Total
	0.145	-0.142	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	5.279	-0.056	0.000
y	-0.056	5.828	0.000
z	0.000	0.000	6.793

<r²>	61.550
(<r²>)^1/2	7.845

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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