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	hartrees
Energy at 0K	-117.652647
Energy at 298.15K	-117.659179
HF Energy	-117.652647
Nuclear repulsion energy	75.496548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	2824	64.19
2	A'	3234	2767	41.33
3	A'	3199	2737	82.89
4	A'	3139	2686	68.14
5	A'	1627	1392	5.25
6	A'	1625	1390	13.27
7	A'	1555	1330	3.04
8	A'	1284	1098	1.90
9	A'	1150	984	0.64
10	A'	927	793	1.62
11	A'	541	463	19.82
12	A'	380	326	1.62
13	A'	188	161	0.19
14	A"	3235	2768	43.35
15	A"	3195	2734	12.34
16	A"	3134	2681	33.88
17	A"	1619	1385	0.73
18	A"	1611	1378	1.37
19	A"	1554	1330	5.41
20	A"	1482	1268	4.51
21	A"	1204	1030	0.01
22	A"	1024	876	0.14
23	A"	1012	866	0.57
24	A"	144	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.553	0.000
C2	-0.019	-0.201	1.297
C3	-0.019	-0.201	-1.297
H4	0.437	1.529	0.000
H5	-0.788	-0.969	1.307
H6	-0.788	-0.969	-1.307
H7	0.934	-0.703	1.470
H8	-0.194	0.456	2.141
H9	0.934	-0.703	-1.470
H10	-0.194	0.456	-2.141

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4998	1.4998	1.0779	2.1479	2.1479	2.1555	2.1505	2.1555	2.1505
C2	1.4998		2.5933	2.2099	1.0864	2.8213	1.0910	1.0846	2.9689	3.5045
C3	1.4998	2.5933		2.2099	2.8213	1.0864	2.9689	3.5045	1.0910	1.0846
H4	1.0779	2.2099	2.2099		3.0737	3.0737	2.7191	2.4767	2.7191	2.4767
H5	2.1479	1.0864	2.8213	3.0737		2.6143	1.7497	1.7546	3.2782	3.7780
H6	2.1479	2.8213	1.0864	3.0737	2.6143		3.2782	3.7780	1.7497	1.7546
H7	2.1555	1.0910	2.9689	2.7191	1.7497	3.2782		1.7517	2.9399	3.9570
H8	2.1505	1.0846	3.5045	2.4767	1.7546	3.7780	1.7517		3.9570	4.2823
H9	2.1555	2.9689	1.0910	2.7191	3.2782	1.7497	2.9399	3.9570		1.7517
H10	2.1505	3.5045	1.0846	2.4767	3.7780	1.7546	3.9570	4.2823	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.304	C1	C2	H7	111.634
C1	C2	H8	111.623	C1	C3	H6	111.304
C1	C3	H9	111.634	C1	C3	H10	111.623
C2	C1	C3	119.664	C2	C1	H4	117.092
C3	C1	H4	117.092	H5	C2	H7	106.943
H5	C2	H8	107.841	H6	C3	H9	106.943
H6	C3	H10	107.841	H7	C2	H8	107.254
H9	C3	H10	107.254

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

using model chemistry: ROHF/6-311G*

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	-0.205
2	C	-0.624
3	C	-0.624
4	H	0.201
5	H	0.207
6	H	0.207
7	H	0.205
8	H	0.214
9	H	0.205
10	H	0.214

	x	y	z	Total
	0.286	-0.113	0.000	0.308
CHELPG
AIM
ESP

<r²>	61.560
(<r²>)^1/2	7.846

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

using model chemistry: ROHF/6-311G*

States and conformations

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