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	hartrees
Energy at 0K	-116.982434
Energy at 298.15K	-116.988888
HF Energy	-116.982434
Nuclear repulsion energy	75.323227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3024	36.67
2	A'	3251	2953	22.08
3	A'	3216	2922	51.08
4	A'	3161	2872	33.92
5	A'	1669	1516	7.36
6	A'	1667	1515	14.66
7	A'	1584	1439	6.81
8	A'	1304	1185	6.26
9	A'	1168	1061	1.19
10	A'	893	812	1.37
11	A'	487	443	21.78
12	A'	379	344	5.25
13	A'	170	155	0.14
14	A"	3251	2954	27.68
15	A"	3213	2919	6.45
16	A"	3157	2869	18.96
17	A"	1658	1506	2.03
18	A"	1653	1502	0.74
19	A"	1568	1424	8.00
20	A"	1489	1353	8.64
21	A"	1170	1063	0.32
22	A"	1056	959	0.21
23	A"	1045	949	1.51
24	A"	137	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.561	0.000
C2	-0.017	-0.206	1.300
C3	-0.017	-0.206	-1.300
H4	0.397	1.553	0.000
H5	-0.796	-0.962	1.299
H6	-0.796	-0.962	-1.299
H7	0.933	-0.716	1.455
H8	-0.182	0.451	2.147
H9	0.933	-0.716	-1.455
H10	-0.182	0.451	-2.147

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5091	1.5091	1.0748	2.1477	2.1477	2.1564	2.1557	2.1564	2.1557
C2	1.5091		2.5994	2.2257	1.0857	2.8161	1.0895	1.0839	2.9582	3.5120
C3	1.5091	2.5994		2.2257	2.8161	1.0857	2.9582	3.5120	1.0895	1.0839
H4	1.0748	2.2257	2.2257		3.0715	3.0715	2.7482	2.4817	2.7482	2.4817
H5	2.1477	1.0857	2.8161	3.0715		2.5973	1.7536	1.7579	3.2608	3.7737
H6	2.1477	2.8161	1.0857	3.0715	2.5973		3.2608	3.7737	1.7536	1.7579
H7	2.1564	1.0895	2.9582	2.7482	1.7536	3.2608		1.7556	2.9098	3.9464
H8	2.1557	1.0839	3.5120	2.4817	1.7579	3.7737	1.7556		3.9464	4.2931
H9	2.1564	2.9582	1.0895	2.7482	3.2608	1.7536	2.9098	3.9464		1.7556
H10	2.1557	3.5120	1.0839	2.4817	3.7737	1.7579	3.9464	4.2931	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.670	C1	C2	H7	111.141
C1	C2	H8	111.429	C1	C3	H6	110.670
C1	C3	H9	111.141	C1	C3	H10	111.429
C2	C1	C3	118.921	C2	C1	H4	117.965
C3	C1	H4	117.965	H5	C2	H7	107.446
H5	C2	H8	108.239	H6	C3	H9	107.446
H6	C3	H10	108.239	H7	C2	H8	107.758
H9	C3	H10	107.758

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

using model chemistry: ROHF/3-21G*

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	-0.189
2	C	-0.628
3	C	-0.628
4	H	0.202
5	H	0.207
6	H	0.207
7	H	0.205
8	H	0.209
9	H	0.205
10	H	0.209

	x	y	z	Total
	0.285	-0.135	0.000	0.315
CHELPG
AIM
ESP

<r²>	61.635
(<r²>)^1/2	7.851

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

using model chemistry: ROHF/3-21G*

States and conformations

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