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	hartrees
Energy at 0K	-118.413914
Energy at 298.15K	-118.419930
HF Energy	-118.413914
Nuclear repulsion energy	75.115401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3077	35.28
2	A'	3052	2999	21.63
3	A'	2970	2919	65.03
4	A'	2899	2849	66.07
5	A'	1468	1443	5.05
6	A'	1454	1429	15.64
7	A'	1388	1364	3.76
8	A'	1157	1137	2.14
9	A'	1002	985	0.10
10	A'	876	861	2.18
11	A'	384	377	8.89
12	A'	339	333	22.35
13	A'	101	99	1.65
14	A"	3053	3001	36.59
15	A"	2969	2918	10.17
16	A"	2892	2843	37.82
17	A"	1452	1427	1.45
18	A"	1443	1418	0.65
19	A"	1385	1362	6.73
20	A"	1339	1316	3.67
21	A"	1132	1113	0.43
22	A"	926	911	0.93
23	A"	921	905	0.15
24	A"	105	103	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.539	0.000
C2	-0.009	-0.198	1.299
C3	-0.009	-0.198	-1.299
H4	0.187	1.613	0.000
H5	-0.782	-0.987	1.315
H6	-0.782	-0.987	-1.315
H7	0.955	-0.716	1.483
H8	-0.184	0.468	2.154
H9	0.955	-0.716	-1.483
H10	-0.184	0.468	-2.154

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4939	1.4939	1.0910	2.1576	2.1576	2.1688	2.1625	2.1688	2.1625
C2	1.4939		2.5979	2.2373	1.1039	2.8373	1.1094	1.0984	2.9890	3.5213
C3	1.4939	2.5979		2.2373	2.8373	1.1039	2.9890	3.5213	1.1094	1.0984
H4	1.0910	2.2373	2.2373		3.0699	3.0699	2.8656	2.4674	2.8656	2.4674
H5	2.1576	1.1039	2.8373	3.0699		2.6296	1.7652	1.7829	3.3036	3.8090
H6	2.1576	2.8373	1.1039	3.0699	2.6296		3.3036	3.8090	1.7652	1.7829
H7	2.1688	1.1094	2.9890	2.8656	1.7652	3.3036		1.7753	2.9652	3.9909
H8	2.1625	1.0984	3.5213	2.4674	1.7829	3.8090	1.7753		3.9909	4.3084
H9	2.1688	2.9890	1.1094	2.8656	3.3036	1.7652	2.9652	3.9909		1.7753
H10	2.1625	3.5213	1.0984	2.4674	3.8090	1.7829	3.9909	4.3084	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.425	C1	C2	H7	111.991
C1	C2	H8	112.164	C1	C3	H6	111.425
C1	C3	H9	111.991	C1	C3	H10	112.164
C2	C1	C3	120.807	C2	C1	H4	119.069
C3	C1	H4	119.069	H5	C2	H7	105.789
H5	C2	H8	108.098	H6	C3	H9	105.789
H6	C3	H10	108.098	H7	C2	H8	107.039
H9	C3	H10	107.039

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

using model chemistry: B97D3/6-31+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	0.048
2	C	-0.565
3	C	-0.565
4	H	0.144
5	H	0.155
6	H	0.155
7	H	0.156
8	H	0.158
9	H	0.156
10	H	0.158

	x	y	z	Total
	0.169	-0.156	0.000	0.230
CHELPG
AIM
ESP

	x	y	z
x	4.961	-0.061	0.000
y	-0.061	5.619	0.000
z	0.000	0.000	6.437

<r²>	62.026
(<r²>)^1/2	7.876

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

using model chemistry: B97D3/6-31+G**

States and conformations

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