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	hartrees
Energy at 0K	-117.667613
Energy at 298.15K	-117.674034
HF Energy	-117.667613
Nuclear repulsion energy	75.426848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3284	2984	49.78	90.86	0.21	0.34
2	A'	3218	2924	35.37	103.30	0.69	0.82
3	A'	3178	2887	73.59	160.46	0.25	0.40
4	A'	3109	2824	65.54	240.75	0.09	0.16
5	A'	1607	1460	4.34	17.35	0.75	0.86
6	A'	1603	1457	12.77	2.31	0.67	0.80
7	A'	1535	1395	3.05	1.60	0.73	0.84
8	A'	1271	1155	2.04	1.23	0.29	0.44
9	A'	1126	1023	0.37	0.73	0.21	0.35
10	A'	920	836	1.75	8.14	0.25	0.40
11	A'	472	429	17.99	3.12	0.50	0.67
12	A'	375	341	3.62	0.45	0.61	0.76
13	A'	168	153	0.16	0.51	0.73	0.84
14	A"	3219	2924	39.18	72.53	0.75	0.86
15	A"	3174	2884	11.04	22.68	0.75	0.86
16	A"	3104	2820	29.88	20.52	0.75	0.86
17	A"	1599	1452	0.65	6.99	0.75	0.86
18	A"	1592	1446	1.33	16.86	0.75	0.86
19	A"	1535	1395	5.29	3.46	0.75	0.86
20	A"	1468	1333	4.62	0.45	0.75	0.86
21	A"	1198	1088	0.05	4.46	0.75	0.86
22	A"	1019	926	0.17	2.92	0.75	0.86
23	A"	1007	915	0.43	0.21	0.75	0.86
24	A"	130	118	0.00	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.545	0.000
C2	-0.015	-0.201	1.301
C3	-0.015	-0.201	-1.301
H4	0.350	1.559	0.000
H5	-0.765	-0.989	1.302
H6	-0.765	-0.989	-1.302
H7	0.949	-0.678	1.490
H8	-0.220	0.459	2.138
H9	0.949	-0.678	-1.490
H10	-0.220	0.459	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4992	1.4992	1.0782	2.1471	2.1471	2.1552	2.1491	2.1552	2.1491
C2	1.4992		2.6013	2.2188	1.0877	2.8210	1.0927	1.0854	2.9906	3.5070
C3	1.4992	2.6013		2.2188	2.8210	1.0877	2.9906	3.5070	1.0927	1.0854
H4	1.0782	2.2188	2.2188		3.0711	3.0711	2.7538	2.4706	2.7538	2.4706
H5	2.1471	1.0877	2.8210	3.0711		2.6046	1.7525	1.7585	3.2911	3.7719
H6	2.1471	2.8210	1.0877	3.0711	2.6046		3.2911	3.7719	1.7525	1.7585
H7	2.1552	1.0927	2.9906	2.7538	1.7525	3.2911		1.7549	2.9792	3.9770
H8	2.1491	1.0854	3.5070	2.4706	1.7585	3.7719	1.7549		3.9770	4.2753
H9	2.1552	2.9906	1.0927	2.7538	3.2911	1.7525	2.9792	3.9770		1.7549
H10	2.1491	3.5070	1.0854	2.4706	3.7719	1.7585	3.9770	4.2753	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.197	C1	C2	H7	111.545
C1	C2	H8	111.496	C1	C3	H6	111.197
C1	C3	H9	111.545	C1	C3	H10	111.496
C2	C1	C3	120.346	C2	C1	H4	117.903
C3	C1	H4	117.903	H5	C2	H7	106.989
H5	C2	H8	108.036	H6	C3	H9	106.989
H6	C3	H10	108.036	H7	C2	H8	107.359
H9	C3	H10	107.359

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

using model chemistry: HF/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	-0.192
2	C	-0.232
3	C	-0.232
4	H	0.100
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.096
9	H	0.091
10	H	0.096

	x	y	z	Total
	0.226	-0.093	0.000	0.244
CHELPG
AIM
ESP

	x	y	z
x	4.248	0.094	0.000
y	0.094	4.873	0.000
z	0.000	0.000	5.497

<r²>	61.665
(<r²>)^1/2	7.853

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

using model chemistry: HF/6-311G**

States and conformations

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