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	hartrees
Energy at 0K	-20.453771
Energy at 298.15K	-20.460102
HF Energy	-20.453771
Nuclear repulsion energy	44.171345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2984	82.38
2	A'	3222	2940	32.42
3	A'	3177	2899	108.33
4	A'	3098	2827	64.71
5	A'	1634	1491	5.57
6	A'	1627	1484	17.63
7	A'	1559	1423	4.51
8	A'	1284	1172	3.10
9	A'	1134	1035	0.08
10	A'	921	840	1.79
11	A'	432	394	18.67
12	A'	362	331	11.75
13	A'	145	133	0.33
14	A"	3224	2942	46.65
15	A"	3173	2895	9.23
16	A"	3093	2822	46.79
17	A"	1624	1482	2.35
18	A"	1616	1475	1.00
19	A"	1551	1415	9.42
20	A"	1477	1348	5.72
21	A"	1210	1104	0.01
22	A"	1044	952	0.06
23	A"	1022	932	0.83
24	A"	113	103	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.565	0.000
C2	-0.017	-0.189	1.314
C3	-0.017	-0.189	-1.314
H4	0.294	1.600	0.000
H5	-0.781	-0.965	1.321
H6	-0.781	-0.965	-1.321
H7	0.941	-0.683	1.496
H8	-0.205	0.475	2.153
H9	0.941	-0.683	-1.496
H10	-0.205	0.475	-2.153

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5152	1.5152	1.0809	2.1605	2.1605	2.1711	2.1635	2.1711	2.1635
C2	1.5152		2.6289	2.2417	1.0888	2.8516	1.0935	1.0862	3.0102	3.5359
C3	1.5152	2.6289		2.2417	2.8516	1.0888	3.0102	3.5359	1.0935	1.0862
H4	1.0809	2.2417	2.2417		3.0786	3.0786	2.8056	2.4803	2.8056	2.4803
H5	2.1605	1.0888	2.8516	3.0786		2.6422	1.7542	1.7597	3.3140	3.8048
H6	2.1605	2.8516	1.0888	3.0786	2.6422		3.3140	3.8048	1.7542	1.7597
H7	2.1711	1.0935	3.0102	2.8056	1.7542	3.3140		1.7571	2.9920	3.9967
H8	2.1635	1.0862	3.5359	2.4803	1.7597	3.8048	1.7571		3.9967	4.3069
H9	2.1711	3.0102	1.0935	2.8056	3.3140	1.7542	2.9920	3.9967		1.7571
H10	2.1635	3.5359	1.0862	2.4803	3.8048	1.7597	3.9967	4.3069	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.074	C1	C2	H7	111.645
C1	C2	H8	111.470	C1	C3	H6	111.074
C1	C3	H9	111.645	C1	C3	H10	111.470
C2	C1	C3	120.337	C2	C1	H4	118.455
C3	C1	H4	118.455	H5	C2	H7	106.995
H5	C2	H8	108.008	H6	C3	H9	106.995
H6	C3	H10	108.008	H7	C2	H8	107.435
H9	C3	H10	107.435

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

using model chemistry: HF/CEP-121G

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	0.000
2	C	-0.494
3	C	-0.494
4	H	0.122
5	H	0.143
6	H	0.143
7	H	0.142
8	H	0.148
9	H	0.142
10	H	0.148

	x	y	z	Total
	0.245	-0.123	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	4.257	0.065	0.000
y	0.065	4.901	0.000
z	0.000	0.000	5.298

<r²>	54.842
(<r²>)^1/2	7.406

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

using model chemistry: HF/CEP-121G

States and conformations

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