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	hartrees
Energy at 0K	-118.395516
Energy at 298.15K	-118.401682
HF Energy	-118.231104
Nuclear repulsion energy	75.647291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3070	25.10
2	A'	3117	2991	17.91
3	A'	3049	2925	46.83
4	A'	2975	2854	48.08
5	A'	1504	1443	4.27
6	A'	1494	1433	13.21
7	A'	1423	1365	4.05
8	A'	1191	1142	2.23
9	A'	1040	997	0.04
10	A'	894	858	1.80
11	A'	398	382	12.47
12	A'	351	337	12.18
13	A'	128	123	0.56
14	A"	3118	2992	26.20
15	A"	3049	2925	6.66
16	A"	2972	2851	23.39
17	A"	1492	1431	0.72
18	A"	1483	1423	0.81
19	A"	1422	1365	7.83
20	A"	1380	1324	2.64
21	A"	1157	1110	0.15
22	A"	953	914	0.99
23	A"	946	907	0.00
24	A"	115	111	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.539	0.000
C2	-0.011	-0.198	1.291
C3	-0.011	-0.198	-1.291
H4	0.226	1.593	0.000
H5	-0.765	-0.989	1.298
H6	-0.765	-0.989	-1.298
H7	0.952	-0.694	1.478
H8	-0.201	0.460	2.137
H9	0.952	-0.694	-1.478
H10	-0.201	0.460	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4867	1.4867	1.0802	2.1416	2.1416	2.1520	2.1470	2.1520	2.1470
C2	1.4867		2.5827	2.2204	1.0928	2.8105	1.0986	1.0885	2.9738	3.4963
C3	1.4867	2.5827		2.2204	2.8105	1.0928	2.9738	3.4963	1.0986	1.0885
H4	1.0802	2.2204	2.2204		3.0545	3.0545	2.8179	2.4560	2.8179	2.4560
H5	2.1416	1.0928	2.8105	3.0545		2.5961	1.7514	1.7667	3.2777	3.7706
H6	2.1416	2.8105	1.0928	3.0545	2.5961		3.2777	3.7706	1.7514	1.7667
H7	2.1520	1.0986	2.9738	2.8179	1.7514	3.2777		1.7591	2.9569	3.9665
H8	2.1470	1.0885	3.4963	2.4560	1.7667	3.7706	1.7591		3.9665	4.2743
H9	2.1520	2.9738	1.0986	2.8179	3.2777	1.7514	2.9569	3.9665		1.7591
H10	2.1470	3.4963	1.0885	2.4560	3.7706	1.7667	3.9665	4.2743	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.331	C1	C2	H7	111.811
C1	C2	H8	112.043	C1	C3	H6	111.331
C1	C3	H9	111.811	C1	C3	H10	112.043
C2	C1	C3	120.592	C2	C1	H4	118.914
C3	C1	H4	118.914	H5	C2	H7	106.102
H5	C2	H8	108.173	H6	C3	H9	106.102
H6	C3	H10	108.173	H7	C2	H8	107.082
H9	C3	H10	107.082

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.155
2	C	-0.275
3	C	-0.275
4	H	0.129
5	H	0.094
6	H	0.094
7	H	0.091
8	H	0.103
9	H	0.091
10	H	0.103

	x	y	z
x	4.739	0.019	0.000
y	0.019	5.463	0.000
z	0.000	0.000	6.394

<r²>	61.295
(<r²>)^1/2	7.829

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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