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	hartrees
Energy at 0K	-118.458538
Energy at 298.15K	-118.464739
HF Energy	-118.458538
Nuclear repulsion energy	75.491784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	35.08
2	A'	3120	3120	21.94
3	A'	3048	3048	64.95
4	A'	2978	2978	55.88
5	A'	1521	1521	6.52
6	A'	1504	1504	20.09
7	A'	1434	1434	5.09
8	A'	1192	1192	3.06
9	A'	1041	1041	0.16
10	A'	899	899	2.12
11	A'	392	392	10.14
12	A'	343	343	21.69
13	A'	135	135	0.89
14	A"	3121	3121	33.18
15	A"	3047	3047	6.95
16	A"	2974	2974	28.82
17	A"	1507	1507	2.33
18	A"	1492	1492	1.12
19	A"	1436	1436	10.51
20	A"	1374	1374	1.20
21	A"	1160	1160	0.12
22	A"	963	963	1.06
23	A"	949	949	0.07
24	A"	143	143	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.539	0.000
C2	-0.010	-0.198	1.292
C3	-0.010	-0.198	-1.292
H4	0.201	1.604	0.000
H5	-0.775	-0.985	1.306
H6	-0.775	-0.985	-1.306
H7	0.952	-0.706	1.475
H8	-0.190	0.462	2.143
H9	0.952	-0.706	-1.475
H10	-0.190	0.462	-2.143

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4878	1.4878	1.0851	2.1479	2.1479	2.1564	2.1522	2.1564	2.1522
C2	1.4878		2.5842	2.2274	1.0972	2.8204	1.1023	1.0925	2.9730	3.5030
C3	1.4878	2.5842		2.2274	2.8204	1.0972	2.9730	3.5030	1.1023	1.0925
H4	1.0851	2.2274	2.2274		3.0590	3.0590	2.8414	2.4595	2.8414	2.4595
H5	2.1479	1.0972	2.8204	3.0590		2.6123	1.7571	1.7709	3.2854	3.7860
H6	2.1479	2.8204	1.0972	3.0590	2.6123		3.2854	3.7860	1.7571	1.7709
H7	2.1564	1.1023	2.9730	2.8414	1.7571	3.2854		1.7649	2.9500	3.9699
H8	2.1522	1.0925	3.5030	2.4595	1.7709	3.7860	1.7649		3.9699	4.2866
H9	2.1564	2.9730	1.1023	2.8414	3.2854	1.7571	2.9500	3.9699		1.7649
H10	2.1522	3.5030	1.0925	2.4595	3.7860	1.7709	3.9699	4.2866	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.490	C1	C2	H7	111.860
C1	C2	H8	112.136	C1	C3	H6	111.490
C1	C3	H9	111.860	C1	C3	H10	112.136
C2	C1	C3	120.559	C2	C1	H4	119.101
C3	C1	H4	119.101	H5	C2	H7	106.036
H5	C2	H8	107.944	H6	C3	H9	106.036
H6	C3	H10	107.944	H7	C2	H8	107.051
H9	C3	H10	107.051

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

using model chemistry: wB97X-D/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	-0.224
2	C	-0.654
3	C	-0.654
4	H	0.212
5	H	0.218
6	H	0.218
7	H	0.218
8	H	0.224
9	H	0.218
10	H	0.224

	x	y	z	Total
	0.167	-0.103	0.000	0.196
CHELPG
AIM
ESP

	x	y	z
x	4.331	0.029	0.000
y	0.029	5.124	0.000
z	0.000	0.000	5.861

<r²>	61.336
(<r²>)^1/2	7.832

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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