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	hartrees
Energy at 0K	-117.689791
Energy at 298.15K	-117.695948
HF Energy	-117.689791
Nuclear repulsion energy	75.321415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3095	21.40
2	A'	3133	3018	12.19
3	A'	3066	2954	39.90
4	A'	2993	2883	33.35
5	A'	1559	1502	6.69
6	A'	1548	1491	20.72
7	A'	1465	1411	8.84
8	A'	1217	1172	8.22
9	A'	1068	1029	3.65
10	A'	890	857	2.04
11	A'	394	380	8.36
12	A'	342	329	26.76
13	A'	117	112	0.93
14	A"	3134	3019	21.39
15	A"	3065	2952	4.55
16	A"	2988	2879	17.42
17	A"	1544	1487	2.97
18	A"	1533	1477	1.00
19	A"	1448	1395	10.09
20	A"	1399	1348	6.64
21	A"	1155	1112	0.82
22	A"	986	950	1.30
23	A"	979	943	1.21
24	A"	120	116	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.548	0.000
C2	-0.010	-0.202	1.293
C3	-0.010	-0.202	-1.293
H4	0.222	1.608	0.000
H5	-0.777	-0.990	1.289
H6	-0.777	-0.990	-1.289
H7	0.957	-0.705	1.471
H8	-0.199	0.458	2.147
H9	0.957	-0.705	-1.471
H10	-0.199	0.458	-2.147

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4942	1.4942	1.0857	2.1478	2.1478	2.1604	2.1568	2.1604	2.1568
C2	1.4942		2.5852	2.2362	1.0996	2.8058	1.1048	1.0953	2.9706	3.5069
C3	1.4942	2.5852		2.2362	2.8058	1.0996	2.9706	3.5069	1.1048	1.0953
H4	1.0857	2.2362	2.2362		3.0675	3.0675	2.8376	2.4717	2.8376	2.4717
H5	2.1478	1.0996	2.8058	3.0675		2.5775	1.7669	1.7790	3.2715	3.7723
H6	2.1478	2.8058	1.0996	3.0675	2.5775		3.2715	3.7723	1.7669	1.7790
H7	2.1604	1.1048	2.9706	2.8376	1.7669	3.2715		1.7733	2.9412	3.9714
H8	2.1568	1.0953	3.5069	2.4717	1.7790	3.7723	1.7733		3.9714	4.2932
H9	2.1604	2.9706	1.1048	2.8376	3.2715	1.7669	2.9412	3.9714		1.7733
H10	2.1568	3.5069	1.0953	2.4717	3.7723	1.7790	3.9714	4.2932	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.883	C1	C2	H7	111.576
C1	C2	H8	111.878	C1	C3	H6	110.883
C1	C3	H9	111.576	C1	C3	H10	111.878
C2	C1	C3	119.789	C2	C1	H4	119.336
C3	C1	H4	119.336	H5	C2	H7	106.553
H5	C2	H8	108.300	H6	C3	H9	106.553
H6	C3	H10	108.300	H7	C2	H8	107.415
H9	C3	H10	107.415

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

using model chemistry: HSEh1PBE/3-21G

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	-0.178
2	C	-0.671
3	C	-0.671
4	H	0.204
5	H	0.219
6	H	0.219
7	H	0.219
8	H	0.220
9	H	0.219
10	H	0.220

	x	y	z	Total
	0.196	-0.148	0.000	0.246
CHELPG
AIM
ESP

	x	y	z
x	3.599	0.064	0.000
y	0.064	4.483	0.000
z	0.000	0.000	5.158

<r²>	61.200
(<r²>)^1/2	7.823

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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