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	hartrees
Energy at 0K	-118.332169
Energy at 298.15K	-118.338407
HF Energy	-118.196771
Nuclear repulsion energy	75.434079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3223	31.05
2	A'	3152	3152	22.48
3	A'	3093	3093	50.78
4	A'	3012	3012	43.23
5	A'	1530	1530	3.15
6	A'	1519	1519	10.53
7	A'	1449	1449	2.52
8	A'	1203	1203	2.69
9	A'	1059	1059	0.11
10	A'	901	901	1.55
11	A'	424	424	16.47
12	A'	364	364	6.26
13	A'	142	142	0.11
14	A"	3153	3153	24.72
15	A"	3092	3092	7.09
16	A"	3007	3007	25.43
17	A"	1519	1519	0.36
18	A"	1509	1509	1.00
19	A"	1449	1449	5.77
20	A"	1398	1398	4.56
21	A"	1171	1171	0.03
22	A"	961	961	1.22
23	A"	955	955	0.18
24	A"	124	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.539	0.000
C2	-0.013	-0.199	1.296
C3	-0.013	-0.199	-1.296
H4	0.273	1.584	0.000
H5	-0.745	-1.012	1.291
H6	-0.745	-1.012	-1.291
H7	0.963	-0.663	1.507
H8	-0.241	0.458	2.138
H9	0.963	-0.663	-1.507
H10	-0.241	0.458	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4912	1.4912	1.0840	2.1463	2.1463	2.1600	2.1513	2.1600	2.1513
C2	1.4912		2.5925	2.2227	1.0946	2.8090	1.1007	1.0915	3.0041	3.5036
C3	1.4912	2.5925		2.2227	2.8090	1.0946	3.0041	3.5036	1.1007	1.0915
H4	1.0840	2.2227	2.2227		3.0729	3.0729	2.7920	2.4703	2.7920	2.4703
H5	2.1463	1.0946	2.8090	3.0729		2.5814	1.7568	1.7697	3.2963	3.7641
H6	2.1463	2.8090	1.0946	3.0729	2.5814		3.2963	3.7641	1.7568	1.7697
H7	2.1600	1.1007	3.0041	2.7920	1.7568	3.2963		1.7620	3.0136	3.9986
H8	2.1513	1.0915	3.5036	2.4703	1.7697	3.7641	1.7620		3.9986	4.2752
H9	2.1600	3.0041	1.1007	2.7920	3.2963	1.7568	3.0136	3.9986		1.7620
H10	2.1513	3.5036	1.0915	2.4703	3.7641	1.7697	3.9986	4.2752	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.275	C1	C2	H7	112.011
C1	C2	H8	111.879	C1	C3	H6	111.275
C1	C3	H9	112.011	C1	C3	H10	111.879
C2	C1	C3	120.749	C2	C1	H4	118.478
C3	C1	H4	118.478	H5	C2	H7	106.307
H5	C2	H8	108.098	H6	C3	H9	106.307
H6	C3	H10	108.098	H7	C2	H8	106.980
H9	C3	H10	106.980

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

using model chemistry: B2PLYP/6-31G**

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	-0.084
2	C	-0.340
3	C	-0.340
4	H	0.096
5	H	0.110
6	H	0.110
7	H	0.111
8	H	0.112
9	H	0.111
10	H	0.112

	x	y	z	Total
	0.185	-0.115	0.000	0.218
CHELPG
AIM
ESP

	x	y	z
x	3.939	0.082	0.000
y	0.082	4.756	0.000
z	0.000	0.000	5.462

<r²>	61.372
(<r²>)^1/2	7.834

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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