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	hartrees
Energy at 0K	-118.440023
Energy at 298.15K	-118.446054
HF Energy	-118.440023
Nuclear repulsion energy	75.039952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3089	28.44
2	A'	3011	3003	17.39
3	A'	2929	2922	55.79
4	A'	2854	2847	68.48
5	A'	1458	1455	4.02
6	A'	1444	1440	15.28
7	A'	1381	1377	4.00
8	A'	1149	1147	2.25
9	A'	1002	999	0.03
10	A'	858	856	2.03
11	A'	381	380	10.42
12	A'	345	344	19.91
13	A'	98	98	1.59
14	A"	3012	3005	33.81
15	A"	2928	2920	9.80
16	A"	2849	2842	25.53
17	A"	1443	1440	1.55
18	A"	1433	1429	0.49
19	A"	1370	1366	5.66
20	A"	1338	1334	4.53
21	A"	1114	1111	0.70
22	A"	927	924	0.95
23	A"	920	918	0.24
24	A"	112	112	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.536	0.000
C2	-0.009	-0.197	1.303
C3	-0.009	-0.197	-1.303
H4	0.172	1.610	0.000
H5	-0.776	-0.991	1.325
H6	-0.776	-0.991	-1.325
H7	0.957	-0.710	1.495
H8	-0.188	0.473	2.154
H9	0.957	-0.710	-1.495
H10	-0.188	0.473	-2.154

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4950	1.4950	1.0898	2.1620	2.1620	2.1724	2.1622	2.1724	2.1622
C2	1.4950		2.6061	2.2356	1.1038	2.8507	1.1100	1.0980	3.0042	3.5259
C3	1.4950	2.6061		2.2356	2.8507	1.1038	3.0042	3.5259	1.1100	1.0980
H4	1.0898	2.2356	2.2356		3.0691	3.0691	2.8697	2.4621	2.8697	2.4621
H5	2.1620	1.1038	2.8507	3.0691		2.6509	1.7636	1.7815	3.3222	3.8201
H6	2.1620	2.8507	1.1038	3.0691	2.6509		3.3222	3.8201	1.7636	1.7815
H7	2.1724	1.1100	3.0042	2.8697	1.7636	3.3222		1.7734	2.9903	4.0033
H8	2.1622	1.0980	3.5259	2.4621	1.7815	3.8201	1.7734		4.0033	4.3078
H9	2.1724	3.0042	1.1100	2.8697	3.3222	1.7636	2.9903	4.0033		1.7734
H10	2.1622	3.5259	1.0980	2.4621	3.8201	1.7815	4.0033	4.3078	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.712	C1	C2	H7	112.163
C1	C2	H8	112.091	C1	C3	H6	111.712
C1	C3	H9	112.163	C1	C3	H10	112.091
C2	C1	C3	121.291	C2	C1	H4	118.909
C3	C1	H4	118.909	H5	C2	H7	105.624
H5	C2	H8	108.025	H6	C3	H9	105.624
H6	C3	H10	108.025	H7	C2	H8	106.862
H9	C3	H10	106.862

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

using model chemistry: BLYP/TZVP

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	-0.130
2	C	-0.350
3	C	-0.350
4	H	0.128
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.122
9	H	0.115
10	H	0.122

	x	y	z	Total
	0.155	-0.137	0.000	0.207
CHELPG
AIM
ESP

	x	y	z
x	5.049	-0.044	0.000
y	-0.044	5.787	0.000
z	0.000	0.000	6.730

<r²>	62.397
(<r²>)^1/2	7.899

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

using model chemistry: BLYP/TZVP

States and conformations

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