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	hartrees
Energy at 0K	-118.425233
Energy at 298.15K	-118.431344
HF Energy	-118.425233
Nuclear repulsion energy	75.672079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3050	31.22
2	A'	3113	2984	18.35
3	A'	3042	2916	54.05
4	A'	2960	2837	52.98
5	A'	1485	1424	4.67
6	A'	1472	1411	16.64
7	A'	1401	1343	5.46
8	A'	1172	1123	2.78
9	A'	1019	977	0.13
10	A'	897	860	2.25
11	A'	395	378	16.94
12	A'	352	338	11.09
13	A'	119	114	0.39
14	A"	3115	2986	26.76
15	A"	3042	2916	7.68
16	A"	2955	2833	27.33
17	A"	1472	1411	0.60
18	A"	1463	1403	2.01
19	A"	1408	1350	10.75
20	A"	1359	1303	1.07
21	A"	1161	1113	0.24
22	A"	934	895	1.48
23	A"	929	891	0.06
24	A"	112	108	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.533	0.000
C2	-0.011	-0.196	1.290
C3	-0.011	-0.196	-1.290
H4	0.219	1.593	0.000
H5	-0.745	-1.009	1.292
H6	-0.745	-1.009	-1.292
H7	0.963	-0.669	1.498
H8	-0.230	0.460	2.133
H9	0.963	-0.669	-1.498
H10	-0.230	0.460	-2.133

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4822	1.4822	1.0837	2.1417	2.1417	2.1533	2.1457	2.1533	2.1457
C2	1.4822		2.5801	2.2175	1.0954	2.8045	1.1019	1.0910	2.9907	3.4925
C3	1.4822	2.5801		2.2175	2.8045	1.0954	2.9907	3.4925	1.1019	1.0910
H4	1.0837	2.2175	2.2175		3.0604	3.0604	2.8126	2.4563	2.8126	2.4563
H5	2.1417	1.0954	2.8045	3.0604		2.5833	1.7540	1.7700	3.2888	3.7623
H6	2.1417	2.8045	1.0954	3.0604	2.5833		3.2888	3.7623	1.7540	1.7700
H7	2.1533	1.1019	2.9907	2.8126	1.7540	3.2888		1.7608	2.9960	3.9853
H8	2.1457	1.0910	3.4925	2.4563	1.7700	3.7623	1.7608		3.9853	4.2664
H9	2.1533	2.9907	1.1019	2.8126	3.2888	1.7540	2.9960	3.9853		1.7608
H10	2.1457	3.4925	1.0910	2.4563	3.7623	1.7700	3.9853	4.2664	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.505	C1	C2	H7	112.041
C1	C2	H8	112.099	C1	C3	H6	111.505
C1	C3	H9	112.041	C1	C3	H10	112.099
C2	C1	C3	121.000	C2	C1	H4	118.768
C3	C1	H4	118.768	H5	C2	H7	105.929
H5	C2	H8	108.108	H6	C3	H9	105.929
H6	C3	H10	108.108	H7	C2	H8	106.824
H9	C3	H10	106.824

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

using model chemistry: B1B95/6-311G*

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	-0.204
2	C	-0.336
3	C	-0.336
4	H	0.123
5	H	0.123
6	H	0.123
7	H	0.125
8	H	0.128
9	H	0.125
10	H	0.128

	x	y	z	Total
	0.176	-0.133	0.000	0.221
CHELPG
AIM
ESP

	x	y	z
x	4.429	0.024	0.000
y	0.024	5.227	0.000
z	0.000	0.000	6.141

<r²>	61.122
(<r²>)^1/2	7.818

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

using model chemistry: B1B95/6-311G*

States and conformations

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