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	hartrees
Energy at 0K	-117.643134
Energy at 298.15K	-117.649649
HF Energy	-117.643134
Nuclear repulsion energy	75.474126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	2832	51.62
2	A'	3245	2773	36.14
3	A'	3208	2742	74.97
4	A'	3146	2688	48.48
5	A'	1622	1386	3.28
6	A'	1618	1383	9.68
7	A'	1554	1328	2.40
8	A'	1283	1097	2.21
9	A'	1147	980	0.36
10	A'	930	795	1.46
11	A'	535	457	17.10
12	A'	382	326	1.66
13	A'	183	156	0.15
14	A"	3245	2773	35.01
15	A"	3205	2739	8.57
16	A"	3141	2684	32.17
17	A"	1614	1380	0.31
18	A"	1606	1372	1.09
19	A"	1554	1328	4.79
20	A"	1483	1267	5.62
21	A"	1209	1033	0.04
22	A"	1023	875	0.12
23	A"	1012	865	0.56
24	A"	143	122	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.551	0.000
C2	-0.018	-0.201	1.298
C3	-0.018	-0.201	-1.298
H4	0.425	1.534	0.000
H5	-0.782	-0.975	1.302
H6	-0.782	-0.975	-1.302
H7	0.938	-0.696	1.476
H8	-0.204	0.458	2.140
H9	0.938	-0.696	-1.476
H10	-0.204	0.458	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5000	1.5000	1.0779	2.1466	2.1466	2.1559	2.1496	2.1559	2.1496
C2	1.5000		2.5952	2.2115	1.0870	2.8179	1.0913	1.0852	2.9753	3.5047
C3	1.5000	2.5952		2.2115	2.8179	1.0870	2.9753	3.5047	1.0913	1.0852
H4	1.0779	2.2115	2.2115		3.0734	3.0734	2.7225	2.4761	2.7225	2.4761
H5	2.1466	1.0870	2.8179	3.0734		2.6044	1.7514	1.7572	3.2796	3.7726
H6	2.1466	2.8179	1.0870	3.0734	2.6044		3.2796	3.7726	1.7514	1.7572
H7	2.1559	1.0913	2.9753	2.7225	1.7514	3.2796		1.7536	2.9521	3.9632
H8	2.1496	1.0852	3.5047	2.4761	1.7572	3.7726	1.7536		3.9632	4.2791
H9	2.1559	2.9753	1.0913	2.7225	3.2796	1.7514	2.9521	3.9632		1.7536
H10	2.1496	3.5047	1.0852	2.4761	3.7726	1.7572	3.9632	4.2791	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.141	C1	C2	H7	111.631
C1	C2	H8	111.496	C1	C3	H6	111.141
C1	C3	H9	111.631	C1	C3	H10	111.496
C2	C1	C3	119.781	C2	C1	H4	117.210
C3	C1	H4	117.210	H5	C2	H7	107.022
H5	C2	H8	107.980	H6	C3	H9	107.022
H6	C3	H10	107.980	H7	C2	H8	107.351
H9	C3	H10	107.351

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

using model chemistry: ROHF/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	-0.111
2	C	-0.350
3	C	-0.350
4	H	0.114
5	H	0.115
6	H	0.115
7	H	0.114
8	H	0.119
9	H	0.114
10	H	0.119

	x	y	z	Total
	0.249	-0.109	0.000	0.272
CHELPG
AIM
ESP

<r²>	61.436
(<r²>)^1/2	7.838

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

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

States and conformations

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