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	hartrees
Energy at 0K	-118.514160
Energy at 298.15K	-118.520277
HF Energy	-118.514160
Nuclear repulsion energy	75.359530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3058	30.88
2	A'	3082	2980	20.89
3	A'	3013	2913	57.52
4	A'	2936	2839	63.08
5	A'	1492	1443	4.39
6	A'	1480	1431	15.45
7	A'	1413	1366	4.71
8	A'	1178	1139	2.70
9	A'	1028	994	0.11
10	A'	883	854	2.03
11	A'	394	381	11.93
12	A'	352	341	14.42
13	A'	116	112	0.63
14	A"	3083	2981	31.67
15	A"	3011	2911	8.53
16	A"	2932	2835	26.00
17	A"	1479	1429	1.38
18	A"	1470	1421	1.06
19	A"	1408	1361	7.76
20	A"	1367	1322	2.75
21	A"	1146	1108	0.25
22	A"	945	914	1.20
23	A"	939	908	0.00
24	A"	111	107	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.198	1.298
C3	-0.010	-0.198	-1.298
H4	0.207	1.598	0.000
H5	-0.759	-1.000	1.308
H6	-0.759	-1.000	-1.308
H7	0.959	-0.685	1.498
H8	-0.213	0.465	2.143
H9	0.959	-0.685	-1.498
H10	-0.213	0.465	-2.143

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4904	1.4904	1.0847	2.1512	2.1512	2.1618	2.1535	2.1618	2.1535
C2	1.4904		2.5955	2.2262	1.0975	2.8272	1.1036	1.0929	2.9988	3.5097
C3	1.4904	2.5955		2.2262	2.8272	1.0975	2.9988	3.5097	1.1036	1.0929
H4	1.0847	2.2262	2.2262		3.0647	3.0647	2.8324	2.4600	2.8324	2.4600
H5	2.1512	1.0975	2.8272	3.0647		2.6156	1.7575	1.7724	3.3051	3.7882
H6	2.1512	2.8272	1.0975	3.0647	2.6156		3.3051	3.7882	1.7575	1.7724
H7	2.1618	1.1036	2.9988	2.8324	1.7575	3.3051		1.7646	2.9954	3.9939
H8	2.1535	1.0929	3.5097	2.4600	1.7724	3.7882	1.7646		3.9939	4.2856
H9	2.1618	2.9988	1.1036	2.8324	3.3051	1.7575	2.9954	3.9939		1.7646
H10	2.1535	3.5097	1.0929	2.4600	3.7882	1.7724	3.9939	4.2856	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.552	C1	C2	H7	112.030
C1	C2	H8	112.028	C1	C3	H6	111.552
C1	C3	H9	112.030	C1	C3	H10	112.028
C2	C1	C3	121.085	C2	C1	H4	118.802
C3	C1	H4	118.802	H5	C2	H7	105.964
H5	C2	H8	108.032	H6	C3	H9	105.964
H6	C3	H10	108.032	H7	C2	H8	106.904
H9	C3	H10	106.904

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	-0.193
2	C	-0.289
3	C	-0.289
4	H	0.111
5	H	0.108
6	H	0.108
7	H	0.110
8	H	0.112
9	H	0.110
10	H	0.112

	x	y	z	Total
	0.159	-0.108	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	4.449	0.024	0.000
y	0.024	5.254	0.000
z	0.000	0.000	6.144

<r²>	61.735
(<r²>)^1/2	7.857

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)