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	hartrees
Energy at 0K	-118.413642
Energy at 298.15K	-118.419584
HF Energy	-118.413642
Nuclear repulsion energy	75.056721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3127	34.15
2	A'	3049	3049	19.48
3	A'	2955	2955	68.41
4	A'	2892	2892	67.43
5	A'	1436	1436	3.98
6	A'	1419	1419	11.45
7	A'	1359	1359	3.77
8	A'	1147	1147	1.48
9	A'	978	978	0.03
10	A'	880	880	2.19
11	A'	378	378	3.62
12	A'	329	329	19.28
13	A'	81	81	2.11
14	A"	3050	3050	35.60
15	A"	2954	2954	7.78
16	A"	2885	2885	38.12
17	A"	1420	1420	0.32
18	A"	1408	1408	0.72
19	A"	1371	1371	7.25
20	A"	1320	1320	1.67
21	A"	1135	1135	0.18
22	A"	915	915	0.02
23	A"	908	908	0.69
24	A"	92	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.539	0.000
C2	-0.008	-0.198	1.298
C3	-0.008	-0.198	-1.298
H4	0.152	1.622	0.000
H5	-0.806	-0.967	1.328
H6	-0.806	-0.967	-1.328
H7	0.946	-0.749	1.463
H8	-0.148	0.476	2.158
H9	0.946	-0.749	-1.463
H10	-0.148	0.476	-2.158

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4925	1.4925	1.0948	2.1601	2.1601	2.1696	2.1633	2.1696	2.1633
C2	1.4925		2.5959	2.2411	1.1083	2.8497	1.1131	1.1017	2.9725	3.5237
C3	1.4925	2.5959		2.2411	2.8497	1.1083	2.9725	3.5237	1.1131	1.1017
H4	1.0948	2.2411	2.2411		3.0627	3.0627	2.8965	2.4615	2.8965	2.4615
H5	2.1601	1.1083	2.8497	3.0627		2.6553	1.7699	1.7897	3.3020	3.8291
H6	2.1601	2.8497	1.1083	3.0627	2.6553		3.3020	3.8291	1.7699	1.7897
H7	2.1696	1.1131	2.9725	2.8965	1.7699	3.3020		1.7830	2.9266	3.9760
H8	2.1633	1.1017	3.5237	2.4615	1.7897	3.8291	1.7830		3.9760	4.3156
H9	2.1696	2.9725	1.1131	2.8965	3.3020	1.7699	2.9266	3.9760		1.7830
H10	2.1633	3.5237	1.1017	2.4615	3.8291	1.7897	3.9760	4.3156	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.449	C1	C2	H7	111.923
C1	C2	H8	112.118	C1	C3	H6	111.449
C1	C3	H9	111.923	C1	C3	H10	112.118
C2	C1	C3	120.827	C2	C1	H4	119.239
C3	C1	H4	119.239	H5	C2	H7	105.644
H5	C2	H8	108.154	H6	C3	H9	105.644
H6	C3	H10	108.154	H7	C2	H8	107.222
H9	C3	H10	107.222

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.581
2	C	0.525
3	C	0.525
4	H	-0.618
5	H	-0.147
6	H	-0.147
7	H	-0.125
8	H	-0.233
9	H	-0.125
10	H	-0.233

	x	y	z	Total
	0.114	-0.112	0.000	0.160
CHELPG
AIM
ESP

	x	y	z
x	5.648	-0.072	0.000
y	-0.072	6.314	0.000
z	0.000	0.000	7.334

<r²>	62.084
(<r²>)^1/2	7.879

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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