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	hartrees
Energy at 0K	-118.407788
Energy at 298.15K	-118.413807
HF Energy	-118.407788
Nuclear repulsion energy	74.764709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3083	32.39
2	A'	3018	3002	18.49
3	A'	2937	2922	57.18
4	A'	2860	2845	69.56
5	A'	1457	1449	5.47
6	A'	1443	1435	15.55
7	A'	1377	1370	3.22
8	A'	1145	1139	2.24
9	A'	998	993	0.09
10	A'	859	854	2.06
11	A'	378	376	11.24
12	A'	338	336	22.47
13	A'	106	105	1.79
14	A"	3019	3003	35.45
15	A"	2936	2921	11.37
16	A"	2856	2840	30.70
17	A"	1442	1434	1.76
18	A"	1433	1426	0.42
19	A"	1370	1363	5.58
20	A"	1331	1324	5.23
21	A"	1115	1109	0.75
22	A"	920	915	1.01
23	A"	914	909	0.21
24	A"	114	113	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.538	0.000
C2	-0.009	-0.198	1.308
C3	-0.009	-0.198	-1.308
H4	0.189	1.615	0.000
H5	-0.780	-0.993	1.329
H6	-0.780	-0.993	-1.329
H7	0.959	-0.714	1.500
H8	-0.189	0.474	2.162
H9	0.959	-0.714	-1.500
H10	-0.189	0.474	-2.162

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5009	1.5009	1.0944	2.1691	2.1691	2.1804	2.1705	2.1804	2.1705
C2	1.5009		2.6154	2.2441	1.1074	2.8597	1.1137	1.1020	3.0141	3.5389
C3	1.5009	2.6154		2.2441	2.8597	1.1074	3.0141	3.5389	1.1137	1.1020
H4	1.0944	2.2441	2.2441		3.0830	3.0830	2.8744	2.4735	2.8744	2.4735
H5	2.1691	1.1074	2.8597	3.0830		2.6578	1.7701	1.7878	3.3323	3.8326
H6	2.1691	2.8597	1.1074	3.0830	2.6578		3.3323	3.8326	1.7701	1.7878
H7	2.1804	1.1137	3.0141	2.8744	1.7701	3.3323		1.7797	2.9992	4.0170
H8	2.1705	1.1020	3.5389	2.4735	1.7878	3.8326	1.7797		4.0170	4.3242
H9	2.1804	3.0141	1.1137	2.8744	3.3323	1.7701	2.9992	4.0170		1.7797
H10	2.1705	3.5389	1.1020	2.4735	3.8326	1.7878	4.0170	4.3242	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.642	C1	C2	H7	112.163
C1	C2	H8	112.090	C1	C3	H6	111.642
C1	C3	H9	112.163	C1	C3	H10	112.090
C2	C1	C3	121.214	C2	C1	H4	118.858
C3	C1	H4	118.858	H5	C2	H7	105.677
H5	C2	H8	108.031	H6	C3	H9	105.677
H6	C3	H10	108.031	H7	C2	H8	106.882
H9	C3	H10	106.882

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

using model chemistry: BLYP/6-31+G**

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	0.135
2	C	-0.576
3	C	-0.576
4	H	0.124
5	H	0.147
6	H	0.147
7	H	0.151
8	H	0.148
9	H	0.151
10	H	0.148

	x	y	z	Total
	0.187	-0.182	0.000	0.261
CHELPG
AIM
ESP

	x	y	z
x	5.140	-0.098	0.000
y	-0.098	5.770	0.000
z	0.000	0.000	6.625

<r²>	62.828
(<r²>)^1/2	7.926

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

using model chemistry: BLYP/6-31+G**

States and conformations

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