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	hartrees
Energy at 0K	-118.540783
Energy at 298.15K	-118.546919
HF Energy	-118.540783
Nuclear repulsion energy	75.458065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	30.57
2	A'	3080	3080	19.15
3	A'	3014	3014	49.59
4	A'	2937	2937	60.30
5	A'	1499	1499	4.65
6	A'	1489	1489	11.55
7	A'	1415	1415	2.94
8	A'	1180	1180	1.82
9	A'	1028	1028	0.13
10	A'	880	880	1.76
11	A'	393	393	16.69
12	A'	348	348	9.28
13	A'	124	124	0.41
14	A"	3081	3081	30.12
15	A"	3014	3014	9.05
16	A"	2932	2932	28.86
17	A"	1487	1487	0.58
18	A"	1478	1478	0.44
19	A"	1409	1409	5.58
20	A"	1370	1370	4.73
21	A"	1143	1143	0.18
22	A"	941	941	1.06
23	A"	933	933	0.00
24	A"	119	119	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.536	0.000
C2	-0.011	-0.198	1.296
C3	-0.011	-0.198	-1.296
H4	0.220	1.595	0.000
H5	-0.751	-1.005	1.298
H6	-0.751	-1.005	-1.298
H7	0.962	-0.674	1.499
H8	-0.224	0.463	2.138
H9	0.962	-0.674	-1.499
H10	-0.224	0.463	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4895	1.4895	1.0841	2.1463	2.1463	2.1577	2.1499	2.1577	2.1499
C2	1.4895		2.5925	2.2245	1.0952	2.8160	1.1016	1.0911	2.9973	3.5037
C3	1.4895	2.5925		2.2245	2.8160	1.0952	2.9973	3.5037	1.1016	1.0911
H4	1.0841	2.2245	2.2245		3.0638	3.0638	2.8189	2.4597	2.8189	2.4597
H5	2.1463	1.0952	2.8160	3.0638		2.5960	1.7562	1.7712	3.2962	3.7733
H6	2.1463	2.8160	1.0952	3.0638	2.5960		3.2962	3.7733	1.7562	1.7712
H7	2.1577	1.1016	2.9973	2.8189	1.7562	3.2962		1.7628	2.9972	3.9904
H8	2.1499	1.0911	3.5037	2.4597	1.7712	3.7733	1.7628		3.9904	4.2760
H9	2.1577	2.9973	1.1016	2.8189	3.2962	1.7562	2.9972	3.9904		1.7628
H10	2.1499	3.5037	1.0911	2.4597	3.7733	1.7712	3.9904	4.2760	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.362	C1	C2	H7	111.892
C1	C2	H8	111.906	C1	C3	H6	111.362
C1	C3	H9	111.892	C1	C3	H10	111.906
C2	C1	C3	120.976	C2	C1	H4	118.773
C3	C1	H4	118.773	H5	C2	H7	106.154
H5	C2	H8	108.216	H6	C3	H9	106.154
H6	C3	H10	108.216	H7	C2	H8	107.016
H9	C3	H10	107.016

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.400
2	C	-1.186
3	C	-1.186
4	H	0.646
5	H	0.343
6	H	0.343
7	H	0.342
8	H	0.378
9	H	0.342
10	H	0.378

	x	y	z	Total
	0.170	-0.126	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	5.403	-0.068	0.000
y	-0.068	6.000	0.000
z	0.000	0.000	7.014

<r²>	61.551
(<r²>)^1/2	7.845

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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