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	hartrees
Energy at 0K	-118.527412
Energy at 298.15K	-118.533489
HF Energy	-118.527412
Nuclear repulsion energy	75.565829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3069	23.42
2	A'	3084	2984	15.39
3	A'	3004	2906	49.50
4	A'	2940	2844	58.48
5	A'	1490	1442	4.97
6	A'	1477	1429	13.23
7	A'	1413	1367	3.97
8	A'	1181	1143	2.08
9	A'	1026	993	0.02
10	A'	886	857	1.93
11	A'	383	370	6.89
12	A'	342	331	19.05
13	A'	99	96	1.62
14	A"	3085	2985	29.43
15	A"	3003	2905	7.56
16	A"	2936	2840	24.38
17	A"	1476	1428	1.12
18	A"	1467	1419	0.41
19	A"	1409	1363	6.72
20	A"	1370	1325	2.97
21	A"	1145	1107	0.25
22	A"	950	919	0.68
23	A"	942	911	0.08
24	A"	113	110	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	0.167	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	2.1460	2.1460	2.1546	2.1486	2.1546	2.1486
C2	1.4863		2.5868	2.2230	1.0956	2.8324	1.1007	1.0899	2.9673	3.5027
C3	1.4863	2.5868		2.2230	2.8324	1.0956	2.9673	3.5027	1.1007	1.0899
H4	1.0816	2.2230	2.2230		3.0428	3.0428	2.8573	2.4462	2.8573	2.4462
H5	2.1460	1.0956	2.8324	3.0428		2.6373	1.7516	1.7687	3.2879	3.7981
H6	2.1460	2.8324	1.0956	3.0428	2.6373		3.2879	3.7981	1.7516	1.7687
H7	2.1546	1.1007	2.9673	2.8573	1.7516	3.2879		1.7618	2.9355	3.9596
H8	2.1486	1.0899	3.5027	2.4462	1.7687	3.7981	1.7618		3.9596	4.2836
H9	2.1546	2.9673	1.1007	2.8573	3.2879	1.7516	2.9355	3.9596		1.7618
H10	2.1486	3.5027	1.0899	2.4462	3.7981	1.7687	3.9596	4.2836	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.542	C1	C2	H7	111.923
C1	C2	H8	112.114	C1	C3	H6	111.542
C1	C3	H9	111.923	C1	C3	H10	112.114
C2	C1	C3	120.969	C2	C1	H4	119.085
C3	C1	H4	119.085	H5	C2	H7	105.794
H5	C2	H8	108.055	H6	C3	H9	105.794
H6	C3	H10	108.055	H7	C2	H8	107.080
H9	C3	H10	107.080

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

using model chemistry: B3LYP/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
	0.134	-0.131	0.000	0.187
CHELPG
AIM
ESP

	x	y	z
x	5.451	-0.065	0.000
y	-0.065	6.059	0.000
z	0.000	0.000	6.999

<r²>	61.547
(<r²>)^1/2	7.845

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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