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	hartrees
Energy at 0K	-21.103792
Energy at 298.15K	-21.109751
HF Energy	-21.103792
Nuclear repulsion energy	43.819387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3066	47.93
2	A'	3103	2997	32.18
3	A'	3040	2936	82.83
4	A'	2980	2878	61.21
5	A'	1493	1441	5.36
6	A'	1480	1429	17.75
7	A'	1410	1362	4.58
8	A'	1169	1129	5.04
9	A'	1003	969	0.46
10	A'	882	851	1.88
11	A'	365	353	8.90
12	A'	315	304	42.31
13	A'	97	94	3.70
14	A"	3103	2996	42.67
15	A"	3038	2934	8.63
16	A"	2975	2873	28.93
17	A"	1479	1428	1.17
18	A"	1470	1420	0.86
19	A"	1417	1368	8.72
20	A"	1344	1298	4.39
21	A"	1133	1094	0.02
22	A"	936	904	0.90
23	A"	921	889	0.69
24	A"	105	102	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.569	0.000
C2	-0.011	-0.189	1.313
C3	-0.011	-0.189	-1.313
H4	0.180	1.648	0.000
H5	-0.806	-0.961	1.331
H6	-0.806	-0.961	-1.331
H7	0.949	-0.726	1.478
H8	-0.165	0.482	2.176
H9	0.949	-0.726	-1.478
H10	-0.165	0.482	-2.176

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5163	1.5163	1.0952	2.1781	2.1781	2.1876	2.1833	2.1876	2.1833
C2	1.5163		2.6261	2.2659	1.1079	2.8663	1.1125	1.1039	3.0002	3.5564
C3	1.5163	2.6261		2.2659	2.8663	1.1079	3.0002	3.5564	1.1125	1.1039
H4	1.0952	2.2659	2.2659		3.0902	3.0902	2.9002	2.4929	2.9002	2.4929
H5	2.1781	1.1079	2.8663	3.0902		2.6611	1.7762	1.7909	3.3199	3.8456
H6	2.1781	2.8663	1.1079	3.0902	2.6611		3.3199	3.8456	1.7762	1.7909
H7	2.1876	1.1125	3.0002	2.9002	1.7762	3.3199		1.7853	2.9564	4.0068
H8	2.1833	1.1039	3.5564	2.4929	1.7909	3.8456	1.7853		4.0068	4.3523
H9	2.1876	3.0002	1.1125	2.9002	3.3199	1.7762	2.9564	4.0068		1.7853
H10	2.1833	3.5564	1.1039	2.4929	3.8456	1.7909	4.0068	4.3523	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.240	C1	C2	H7	111.719
C1	C2	H8	111.911	C1	C3	H6	111.240
C1	C3	H9	111.719	C1	C3	H10	111.911
C2	C1	C3	119.980	C2	C1	H4	119.500
C3	C1	H4	119.500	H5	C2	H7	106.247
H5	C2	H8	108.132	H6	C3	H9	106.247
H6	C3	H10	108.132	H7	C2	H8	107.318
H9	C3	H10	107.318

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

using model chemistry: B3LYP/CEP-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	-0.254
2	C	-0.446
3	C	-0.446
4	H	0.236
5	H	0.151
6	H	0.151
7	H	0.141
8	H	0.163
9	H	0.141
10	H	0.163

	x	y	z	Total
	0.200	-0.140	0.000	0.244
CHELPG
AIM
ESP

	x	y	z
x	3.816	-0.028	0.000
y	-0.028	4.670	0.000
z	0.000	0.000	5.539

<r²>	54.822
(<r²>)^1/2	7.404

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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