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	hartrees
Energy at 0K	-118.337324
Energy at 298.15K	-118.343517
HF Energy	-118.200369
Nuclear repulsion energy	75.408687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3069	29.28
2	A'	3146	2996	20.29
3	A'	3079	2933	49.00
4	A'	3001	2859	49.97
5	A'	1518	1446	5.51
6	A'	1506	1434	16.20
7	A'	1440	1371	3.83
8	A'	1198	1141	2.00
9	A'	1048	999	0.06
10	A'	899	857	1.81
11	A'	404	385	18.62
12	A'	353	337	15.68
13	A'	138	132	0.73
14	A"	3147	2997	27.57
15	A"	3079	2933	7.99
16	A"	2998	2855	28.06
17	A"	1506	1434	1.40
18	A"	1496	1424	1.18
19	A"	1440	1372	8.34
20	A"	1390	1324	2.90
21	A"	1166	1110	0.19
22	A"	957	911	1.15
23	A"	951	906	0.01
24	A"	119	114	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.541	0.000
C2	-0.011	-0.199	1.296
C3	-0.011	-0.199	-1.296
H4	0.248	1.593	0.000
H5	-0.771	-0.989	1.302
H6	-0.771	-0.989	-1.302
H7	0.953	-0.697	1.483
H8	-0.202	0.463	2.143
H9	0.953	-0.697	-1.483
H10	-0.202	0.463	-2.143

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	1.4920	1.0842	2.1473	2.1473	2.1591	2.1526	2.1591	2.1526
C2	1.4920		2.5914	2.2270	1.0956	2.8192	1.1014	1.0917	2.9833	3.5067
C3	1.4920	2.5914		2.2270	2.8192	1.0956	2.9833	3.5067	1.1014	1.0917
H4	1.0842	2.2270	2.2270		3.0659	3.0659	2.8184	2.4642	2.8184	2.4642
H5	2.1473	1.0956	2.8192	3.0659		2.6038	1.7577	1.7712	3.2883	3.7809
H6	2.1473	2.8192	1.0956	3.0659	2.6038		3.2883	3.7809	1.7577	1.7712
H7	2.1591	1.1014	2.9833	2.8184	1.7577	3.2883		1.7647	2.9662	3.9782
H8	2.1526	1.0917	3.5067	2.4642	1.7712	3.7809	1.7647		3.9782	4.2854
H9	2.1591	2.9833	1.1014	2.8184	3.2883	1.7577	2.9662	3.9782		1.7647
H10	2.1526	3.5067	1.0917	2.4642	3.7809	1.7712	3.9782	4.2854	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.237	C1	C2	H7	111.835
C1	C2	H8	111.910	C1	C3	H6	111.237
C1	C3	H9	111.835	C1	C3	H10	111.910
C2	C1	C3	120.551	C2	C1	H4	118.780
C3	C1	H4	118.780	H5	C2	H7	106.275
H5	C2	H8	108.143	H6	C3	H9	106.275
H6	C3	H10	108.143	H7	C2	H8	107.160
H9	C3	H10	107.160

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

using model chemistry: B2PLYP/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	0.055
2	C	-0.523
3	C	-0.523
4	H	0.132
5	H	0.141
6	H	0.141
7	H	0.144
8	H	0.145
9	H	0.144
10	H	0.145

	x	y	z
x	4.778	-0.066	0.000
y	-0.066	5.328	0.000
z	0.000	0.000	5.969

<r²>	61.684
(<r²>)^1/2	7.854

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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