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	hartrees
Energy at 0K	-118.527414
Energy at 298.15K	-118.533495
HF Energy	-118.527414
Nuclear repulsion energy	75.565627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3067	23.53
2	A'	3084	2983	15.39
3	A'	3004	2906	49.32
4	A'	2939	2843	58.55
5	A'	1490	1442	4.95
6	A'	1477	1429	13.21
7	A'	1413	1367	3.98
8	A'	1181	1143	2.09
9	A'	1027	993	0.02
10	A'	886	857	1.93
11	A'	384	372	8.25
12	A'	346	335	17.86
13	A'	103	100	1.45
14	A"	3085	2985	29.35
15	A"	3003	2905	7.66
16	A"	2935	2840	24.36
17	A"	1476	1428	1.08
18	A"	1467	1419	0.43
19	A"	1409	1364	6.78
20	A"	1370	1326	2.95
21	A"	1145	1108	0.25
22	A"	950	919	0.69
23	A"	941	911	0.08
24	A"	108	105	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.535	0.000
C2	-0.008	-0.197	1.293
C3	-0.008	-0.197	-1.293
H4	0.170	1.602	0.000
H5	-0.785	-0.969	1.319
H6	-0.785	-0.969	-1.319
H7	0.943	-0.723	1.468
H8	-0.166	0.469	2.142
H9	0.943	-0.723	-1.468
H10	-0.166	0.469	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4863	1.4863	1.0816	2.1461	2.1461	2.1546	2.1485	2.1546	2.1485
C2	1.4863		2.5870	2.2228	1.0955	2.8326	1.1007	1.0899	2.9678	3.5027
C3	1.4863	2.5870		2.2228	2.8326	1.0955	2.9678	3.5027	1.1007	1.0899
H4	1.0816	2.2228	2.2228		3.0433	3.0433	2.8561	2.4461	2.8561	2.4461
H5	2.1461	1.0955	2.8326	3.0433		2.6377	1.7516	1.7686	3.2883	3.7982
H6	2.1461	2.8326	1.0955	3.0433	2.6377		3.2883	3.7982	1.7516	1.7686
H7	2.1546	1.1007	2.9678	2.8561	1.7516	3.2883		1.7618	2.9363	3.9599
H8	2.1485	1.0899	3.5027	2.4461	1.7686	3.7982	1.7618		3.9599	4.2834
H9	2.1546	2.9678	1.1007	2.8561	3.2883	1.7516	2.9363	3.9599		1.7618
H10	2.1485	3.5027	1.0899	2.4461	3.7982	1.7686	3.9599	4.2834	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.553	C1	C2	H7	111.921
C1	C2	H8	112.108	C1	C3	H6	111.553
C1	C3	H9	111.921	C1	C3	H10	112.108
C2	C1	C3	120.983	C2	C1	H4	119.067
C3	C1	H4	119.067	H5	C2	H7	105.793
H5	C2	H8	108.056	H6	C3	H9	105.793
H6	C3	H10	108.056	H7	C2	H8	107.075
H9	C3	H10	107.075

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

using model chemistry: B3LYPultrafine/aug-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	-0.344
2	C	-0.599
3	C	-0.599
4	H	0.351
5	H	0.209
6	H	0.209
7	H	0.208
8	H	0.179
9	H	0.208
10	H	0.179

	x	y	z	Total
	0.136	-0.131	0.000	0.189
CHELPG
AIM
ESP

	x	y	z
x	5.451	-0.065	0.000
y	-0.065	6.058	0.000
z	0.000	0.000	7.000

<r²>	61.550
(<r²>)^1/2	7.845

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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