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	hartrees
Energy at 0K	-118.406076
Energy at 298.15K	-118.412213
HF Energy	-118.406076
Nuclear repulsion energy	75.560592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3060	29.08
2	A'	3130	2994	16.49
3	A'	3056	2923	46.98
4	A'	2973	2844	49.15
5	A'	1489	1424	6.04
6	A'	1476	1412	18.27
7	A'	1406	1345	5.00
8	A'	1174	1123	2.61
9	A'	1021	977	0.05
10	A'	899	860	2.27
11	A'	397	380	21.59
12	A'	353	338	14.78
13	A'	126	121	0.59
14	A"	3131	2995	25.17
15	A"	3057	2924	8.32
16	A"	2968	2840	29.35
17	A"	1475	1411	0.66
18	A"	1467	1403	2.31
19	A"	1415	1354	11.27
20	A"	1362	1303	1.26
21	A"	1164	1113	0.36
22	A"	934	894	1.57
23	A"	930	890	0.12
24	A"	117	112	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.292
C3	-0.011	-0.197	-1.292
H4	0.223	1.595	0.000
H5	-0.749	-1.009	1.293
H6	-0.749	-1.009	-1.293
H7	0.963	-0.673	1.498
H8	-0.227	0.460	2.137
H9	0.963	-0.673	-1.498
H10	-0.227	0.460	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4846	1.4846	1.0859	2.1447	2.1447	2.1563	2.1493	2.1563	2.1493
C2	1.4846		2.5832	2.2217	1.0969	2.8079	1.1033	1.0926	2.9923	3.4978
C3	1.4846	2.5832		2.2217	2.8079	1.0969	2.9923	3.4978	1.1033	1.0926
H4	1.0859	2.2217	2.2217		3.0656	3.0656	2.8168	2.4614	2.8168	2.4614
H5	2.1447	1.0969	2.8079	3.0656		2.5864	1.7563	1.7726	3.2910	3.7678
H6	2.1447	2.8079	1.0969	3.0656	2.5864		3.2910	3.7678	1.7563	1.7726
H7	2.1563	1.1033	2.9923	2.8168	1.7563	3.2910		1.7635	2.9950	3.9888
H8	2.1493	1.0926	3.4978	2.4614	1.7726	3.7678	1.7635		3.9888	4.2741
H9	2.1563	2.9923	1.1033	2.8168	3.2910	1.7563	2.9950	3.9888		1.7635
H10	2.1493	3.4978	1.0926	2.4614	3.7678	1.7726	3.9888	4.2741	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.477	C1	C2	H7	112.023
C1	C2	H8	112.120	C1	C3	H6	111.477
C1	C3	H9	112.023	C1	C3	H10	112.120
C2	C1	C3	120.913	C2	C1	H4	118.782
C3	C1	H4	118.782	H5	C2	H7	105.929
H5	C2	H8	108.113	H6	C3	H9	105.929
H6	C3	H10	108.113	H7	C2	H8	106.846
H9	C3	H10	106.846

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

using model chemistry: B1B95/6-31+G**

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	0.071
2	C	-0.594
3	C	-0.594
4	H	0.145
5	H	0.159
6	H	0.159
7	H	0.164
8	H	0.163
9	H	0.164
10	H	0.163

	x	y	z	Total
	0.222	-0.183	0.000	0.288
CHELPG
AIM
ESP

	x	y	z
x	4.831	-0.075	0.000
y	-0.075	5.414	0.000
z	0.000	0.000	6.171

<r²>	61.372
(<r²>)^1/2	7.834

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

using model chemistry: B1B95/6-31+G**

States and conformations

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