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	hartrees
Energy at 0K	-116.982434
Energy at 298.15K	-116.988896
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	3019	36.67
2	A'	3251	2948	22.08
3	A'	3216	2917	51.08
4	A'	3161	2867	33.92
5	A'	1669	1514	7.36
6	A'	1667	1512	14.66
7	A'	1584	1436	6.81
8	A'	1304	1183	6.26
9	A'	1168	1059	1.19
10	A'	893	810	1.37
11	A'	487	442	21.78
12	A'	379	344	5.25
13	A'	170	154	0.14
14	A"	3251	2949	27.68
15	A"	3213	2914	6.45
16	A"	3157	2864	18.96
17	A"	1658	1504	2.03
18	A"	1653	1499	0.74
19	A"	1568	1422	8.00
20	A"	1489	1351	8.64
21	A"	1170	1061	0.32
22	A"	1056	958	0.21
23	A"	1045	948	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)