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	hartrees
Energy at 0K	-117.657067
Energy at 298.15K	-117.663488
HF Energy	-117.657067
Nuclear repulsion energy	75.450766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	2984	59.29
2	A'	3233	2924	39.89
3	A'	3194	2889	80.42
4	A'	3125	2826	75.94
5	A'	1626	1471	4.79
6	A'	1622	1467	13.35
7	A'	1553	1404	2.77
8	A'	1280	1158	1.85
9	A'	1136	1027	0.45
10	A'	923	835	1.68
11	A'	473	427	18.92
12	A'	374	338	4.18
13	A'	169	153	0.20
14	A"	3234	2925	45.10
15	A"	3190	2885	13.65
16	A"	3120	2821	31.53
17	A"	1617	1462	0.83
18	A"	1609	1455	1.30
19	A"	1551	1403	4.84
20	A"	1479	1338	4.84
21	A"	1202	1087	0.07
22	A"	1028	930	0.20
23	A"	1014	917	0.42
24	A"	131	119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.545	0.000
C2	-0.016	-0.201	1.300
C3	-0.016	-0.201	-1.300
H4	0.356	1.557	0.000
H5	-0.769	-0.984	1.307
H6	-0.769	-0.984	-1.307
H7	0.945	-0.684	1.488
H8	-0.213	0.458	2.139
H9	0.945	-0.684	-1.488
H10	-0.213	0.458	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4989	1.4989	1.0778	2.1481	2.1481	2.1561	2.1501	2.1561	2.1501
C2	1.4989		2.6001	2.2176	1.0867	2.8246	1.0917	1.0845	2.9882	3.5073
C3	1.4989	2.6001		2.2176	2.8246	1.0867	2.9882	3.5073	1.0917	1.0845
H4	1.0778	2.2176	2.2176		3.0708	3.0708	2.7542	2.4715	2.7542	2.4715
H5	2.1481	1.0867	2.8246	3.0708		2.6144	1.7491	1.7548	3.2923	3.7769
H6	2.1481	2.8246	1.0867	3.0708	2.6144		3.2923	3.7769	1.7491	1.7548
H7	2.1561	1.0917	2.9882	2.7542	1.7491	3.2923		1.7516	2.9758	3.9749
H8	2.1501	1.0845	3.5073	2.4715	1.7548	3.7769	1.7516		3.9749	4.2785
H9	2.1561	2.9882	1.0917	2.7542	3.2923	1.7491	2.9758	3.9749		1.7516
H10	2.1501	3.5073	1.0845	2.4715	3.7769	1.7548	3.9749	4.2785	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.367	C1	C2	H7	111.703
C1	C2	H8	111.660	C1	C3	H6	111.367
C1	C3	H9	111.703	C1	C3	H10	111.660
C2	C1	C3	120.306	C2	C1	H4	117.853
C3	C1	H4	117.853	H5	C2	H7	106.823
H5	C2	H8	107.841	H6	C3	H9	106.823
H6	C3	H10	107.841	H7	C2	H8	107.192
H9	C3	H10	107.192

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	-0.207
2	C	-0.624
3	C	-0.624
4	H	0.203
5	H	0.207
6	H	0.207
7	H	0.205
8	H	0.213
9	H	0.205
10	H	0.213

	x	y	z	Total
	0.232	-0.078	0.000	0.245
CHELPG
AIM
ESP

	x	y	z
x	4.158	0.098	0.000
y	0.098	4.785	0.000
z	0.000	0.000	5.364

<r²>	61.713
(<r²>)^1/2	7.856

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)