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	hartrees
Energy at 0K	-118.456193
Energy at 298.15K	-118.462365
HF Energy	-118.456193
Nuclear repulsion energy	75.490943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3058	28.37
2	A'	3143	2991	18.92
3	A'	3079	2930	49.14
4	A'	2999	2854	40.29
5	A'	1508	1435	3.89
6	A'	1497	1424	13.75
7	A'	1427	1358	3.97
8	A'	1188	1131	3.65
9	A'	1038	987	0.56
10	A'	904	860	2.05
11	A'	409	389	15.90
12	A'	360	342	9.21
13	A'	129	123	0.18
14	A"	3144	2991	22.62
15	A"	3079	2929	6.18
16	A"	2994	2849	28.56
17	A"	1496	1423	0.39
18	A"	1486	1413	1.70
19	A"	1433	1363	8.57
20	A"	1377	1310	2.11
21	A"	1172	1116	0.05
22	A"	947	901	1.46
23	A"	943	897	0.23
24	A"	117	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.294
C3	-0.011	-0.197	-1.294
H4	0.238	1.591	0.000
H5	-0.743	-1.014	1.293
H6	-0.743	-1.014	-1.293
H7	0.965	-0.662	1.508
H8	-0.241	0.460	2.137
H9	0.965	-0.662	-1.508
H10	-0.241	0.460	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4870	1.4870	1.0856	2.1461	2.1461	2.1588	2.1502	2.1588	2.1502
C2	1.4870		2.5885	2.2220	1.0964	2.8097	1.1023	1.0929	3.0038	3.5007
C3	1.4870	2.5885		2.2220	2.8097	1.0964	3.0038	3.5007	1.1023	1.0929
H4	1.0856	2.2220	2.2220		3.0695	3.0695	2.8073	2.4647	2.8073	2.4647
H5	2.1461	1.0964	2.8097	3.0695		2.5855	1.7573	1.7711	3.2995	3.7662
H6	2.1461	2.8097	1.0964	3.0695	2.5855		3.2995	3.7662	1.7573	1.7711
H7	2.1588	1.1023	3.0038	2.8073	1.7573	3.2995		1.7630	3.0164	3.9997
H8	2.1502	1.0929	3.5007	2.4647	1.7711	3.7662	1.7630		3.9997	4.2731
H9	2.1588	3.0038	1.1023	2.8073	3.2995	1.7573	3.0164	3.9997		1.7630
H10	2.1502	3.5007	1.0929	2.4647	3.7662	1.7711	3.9997	4.2731	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.443	C1	C2	H7	112.113
C1	C2	H8	112.001	C1	C3	H6	111.443
C1	C3	H9	112.113	C1	C3	H10	112.001
C2	C1	C3	120.999	C2	C1	H4	118.639
C3	C1	H4	118.639	H5	C2	H7	106.114
H5	C2	H8	107.987	H6	C3	H9	106.114
H6	C3	H10	107.987	H7	C2	H8	106.861
H9	C3	H10	106.861

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

using model chemistry: mPW1PW91/6-31G**

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	-0.104
2	C	-0.417
3	C	-0.417
4	H	0.120
5	H	0.135
6	H	0.135
7	H	0.136
8	H	0.138
9	H	0.136
10	H	0.138

	x	y	z	Total
	0.174	-0.124	0.000	0.213
CHELPG
AIM
ESP

	x	y	z
x	3.973	0.064	0.000
y	0.064	4.814	0.000
z	0.000	0.000	5.566

<r²>	61.117
(<r²>)^1/2	7.818

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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