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	hartrees
Energy at 0K	-118.504340
Energy at 298.15K	-118.510455
HF Energy	-118.504340
Nuclear repulsion energy	75.351948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3056	37.82
2	A'	3084	2980	23.57
3	A'	3017	2915	63.71
4	A'	2941	2842	70.78
5	A'	1511	1460	5.09
6	A'	1499	1448	17.57
7	A'	1430	1382	4.52
8	A'	1186	1146	2.77
9	A'	1038	1003	0.13
10	A'	886	856	2.00
11	A'	393	380	10.83
12	A'	348	336	17.63
13	A'	117	113	0.77
14	A"	3085	2981	36.79
15	A"	3015	2913	9.79
16	A"	2936	2837	27.42
17	A"	1497	1447	1.78
18	A"	1487	1437	1.06
19	A"	1424	1376	7.83
20	A"	1378	1332	2.76
21	A"	1150	1112	0.21
22	A"	954	922	1.29
23	A"	947	915	0.00
24	A"	112	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.298
C3	-0.010	-0.197	-1.298
H4	0.214	1.597	0.000
H5	-0.763	-0.996	1.313
H6	-0.763	-0.996	-1.313
H7	0.956	-0.690	1.498
H8	-0.208	0.465	2.145
H9	0.956	-0.690	-1.498
H10	-0.208	0.465	-2.145

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4901	1.4901	1.0855	2.1531	2.1531	2.1633	2.1547	2.1633	2.1547
C2	1.4901		2.5952	2.2260	1.0975	2.8321	1.1036	1.0930	2.9985	3.5108
C3	1.4901	2.5952		2.2260	2.8321	1.0975	2.9985	3.5108	1.1036	1.0930
H4	1.0855	2.2260	2.2260		3.0666	3.0666	2.8336	2.4615	2.8336	2.4615
H5	2.1531	1.0975	2.8321	3.0666		2.6264	1.7559	1.7703	3.3090	3.7946
H6	2.1531	2.8321	1.0975	3.0666	2.6264		3.3090	3.7946	1.7559	1.7703
H7	2.1633	1.1036	2.9985	2.8336	1.7559	3.3090		1.7632	2.9951	3.9944
H8	2.1547	1.0930	3.5108	2.4615	1.7703	3.7946	1.7632		3.9944	4.2891
H9	2.1633	2.9985	1.1036	2.8336	3.3090	1.7559	2.9951	3.9944		1.7632
H10	2.1547	3.5108	1.0930	2.4615	3.7946	1.7703	3.9944	4.2891	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.727	C1	C2	H7	112.177
C1	C2	H8	112.142	C1	C3	H6	111.727
C1	C3	H9	112.177	C1	C3	H10	112.142
C2	C1	C3	121.106	C2	C1	H4	118.754
C3	C1	H4	118.754	H5	C2	H7	105.828
H5	C2	H8	107.830	H6	C3	H9	105.828
H6	C3	H10	107.830	H7	C2	H8	106.769
H9	C3	H10	106.769

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

using model chemistry: B3LYP/6-311G*

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	-0.191
2	C	-0.628
3	C	-0.628
4	H	0.196
5	H	0.207
6	H	0.207
7	H	0.206
8	H	0.212
9	H	0.206
10	H	0.212

	x	y	z	Total
	0.165	-0.092	0.000	0.189
CHELPG
AIM
ESP

	x	y	z
x	4.361	0.026	0.000
y	0.026	5.173	0.000
z	0.000	0.000	6.024

<r²>	61.804
(<r²>)^1/2	7.862

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

using model chemistry: B3LYP/6-311G*

States and conformations

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