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	hartrees
Energy at 0K	-118.371098
Energy at 298.15K	-118.377283
HF Energy	-118.228532
Nuclear repulsion energy	75.585355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3058	26.99
2	A'	3124	2982	19.88
3	A'	3059	2920	48.68
4	A'	2982	2846	50.07
5	A'	1510	1441	4.64
6	A'	1496	1428	16.32
7	A'	1433	1368	4.28
8	A'	1195	1141	2.00
9	A'	1047	999	0.17
10	A'	894	854	1.78
11	A'	405	387	17.62
12	A'	357	341	13.16
13	A'	137	131	0.63
14	A"	3125	2983	27.15
15	A"	3059	2919	7.28
16	A"	2978	2843	24.06
17	A"	1497	1429	1.15
18	A"	1485	1417	1.40
19	A"	1430	1365	8.06
20	A"	1387	1324	2.76
21	A"	1159	1106	0.22
22	A"	955	912	1.11
23	A"	951	907	0.00
24	A"	108	103	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.539	0.000
C2	-0.011	-0.199	1.292
C3	-0.011	-0.199	-1.292
H4	0.242	1.590	0.000
H5	-0.765	-0.992	1.297
H6	-0.765	-0.992	-1.297
H7	0.954	-0.690	1.482
H8	-0.207	0.461	2.138
H9	0.954	-0.690	-1.482
H10	-0.207	0.461	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4878	1.4878	1.0818	2.1430	2.1430	2.1537	2.1480	2.1537	2.1480
C2	1.4878		2.5845	2.2214	1.0938	2.8110	1.0998	1.0898	2.9783	3.4981
C3	1.4878	2.5845		2.2214	2.8110	1.0938	2.9783	3.4981	1.0998	1.0898
H4	1.0818	2.2214	2.2214		3.0601	3.0601	2.8112	2.4592	2.8112	2.4592
H5	2.1430	1.0938	2.8110	3.0601		2.5944	1.7547	1.7681	3.2817	3.7707
H6	2.1430	2.8110	1.0938	3.0601	2.5944		3.2817	3.7707	1.7547	1.7681
H7	2.1537	1.0998	2.9783	2.8112	1.7547	3.2817		1.7614	2.9641	3.9717
H8	2.1480	1.0898	3.4981	2.4592	1.7681	3.7707	1.7614		3.9717	4.2752
H9	2.1537	2.9783	1.0998	2.8112	3.2817	1.7547	2.9641	3.9717		1.7614
H10	2.1480	3.4981	1.0898	2.4592	3.7707	1.7681	3.9717	4.2752	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.304	C1	C2	H7	111.802
C1	C2	H8	111.956	C1	C3	H6	111.304
C1	C3	H9	111.802	C1	C3	H10	111.956
C2	C1	C3	120.579	C2	C1	H4	118.801
C3	C1	H4	118.801	H5	C2	H7	106.247
H5	C2	H8	108.136	H6	C3	H9	106.247
H6	C3	H10	108.136	H7	C2	H8	107.111
H9	C3	H10	107.111

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

using model chemistry: B2PLYP/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	-0.326
3	C	-0.326
4	H	0.120
5	H	0.107
6	H	0.107
7	H	0.108
8	H	0.115
9	H	0.108
10	H	0.115

	x	y	z	Total
	0.209	-0.134	0.000	0.248
CHELPG
AIM
ESP

	x	y	z
x	4.792	-0.020	0.000
y	-0.020	5.417	0.000
z	0.000	0.000	6.144

<r²>	61.473
(<r²>)^1/2	7.840

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

using model chemistry: B2PLYP/TZVP

States and conformations

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