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	hartrees
Energy at 0K	-118.529561
Energy at 298.15K	-118.535657
HF Energy	-118.529561
Nuclear repulsion energy	75.554782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3054	24.55
2	A'	3088	2972	16.42
3	A'	3012	2900	49.20
4	A'	2942	2832	55.12
5	A'	1491	1435	4.50
6	A'	1478	1423	13.82
7	A'	1414	1361	4.16
8	A'	1181	1137	2.37
9	A'	1028	989	0.03
10	A'	886	853	1.89
11	A'	389	374	9.70
12	A'	348	335	16.75
13	A'	107	103	1.13
14	A"	3089	2973	29.37
15	A"	3011	2898	7.61
16	A"	2938	2828	23.69
17	A"	1477	1422	1.09
18	A"	1468	1413	0.59
19	A"	1409	1357	7.07
20	A"	1371	1320	2.88
21	A"	1146	1103	0.28
22	A"	948	913	0.87
23	A"	941	906	0.10
24	A"	115	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.538	0.000
C2	-0.013	-0.199	1.296
C3	-0.013	-0.199	-1.296
H4	0.277	1.582	0.000
H5	-0.733	-1.022	1.286
H6	-0.733	-1.022	-1.286
H7	0.969	-0.645	1.507
H8	-0.255	0.456	2.134
H9	0.969	-0.645	-1.507
H10	-0.255	0.456	-2.134

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4905	1.4905	1.0836	2.1456	2.1456	2.1531	2.1487	2.1531	2.1487
C2	1.4905		2.5914	2.2212	1.0934	2.8036	1.0996	1.0907	3.0033	3.4996
C3	1.4905	2.5914		2.2212	2.8036	1.0934	3.0033	3.4996	1.0996	1.0907
H4	1.0836	2.2212	2.2212		3.0744	3.0744	2.7764	2.4703	2.7764	2.4703
H5	2.1456	1.0934	2.8036	3.0744		2.5717	1.7578	1.7694	3.2926	3.7556
H6	2.1456	2.8036	1.0934	3.0744	2.5717		3.2926	3.7556	1.7578	1.7694
H7	2.1531	1.0996	3.0033	2.7764	1.7578	3.2926		1.7620	3.0142	3.9958
H8	2.1487	1.0907	3.4996	2.4703	1.7694	3.7556	1.7620		3.9958	4.2670
H9	2.1531	3.0033	1.0996	2.7764	3.2926	1.7578	3.0142	3.9958		1.7620
H10	2.1487	3.4996	1.0907	2.4703	3.7556	1.7694	3.9958	4.2670	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.348	C1	C2	H7	111.572
C1	C2	H8	111.772	C1	C3	H6	111.348
C1	C3	H9	111.572	C1	C3	H10	111.772
C2	C1	C3	120.760	C2	C1	H4	118.433
C3	C1	H4	118.433	H5	C2	H7	106.556
H5	C2	H8	108.220	H6	C3	H9	106.556
H6	C3	H10	108.220	H7	C2	H8	107.117
H9	C3	H10	107.117

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.151
2	C	-0.221
3	C	-0.221
4	H	0.107
5	H	0.077
6	H	0.077
7	H	0.080
8	H	0.085
9	H	0.080
10	H	0.085

	x	y	z	Total
	0.147	-0.122	0.000	0.191
CHELPG
AIM
ESP

	x	y	z
x	5.024	-0.026	0.000
y	-0.026	5.683	0.000
z	0.000	0.000	6.640

<r²>	61.532
(<r²>)^1/2	7.844

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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