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	hartrees
Energy at 0K	-118.341840
Energy at 298.15K	-118.348007
HF Energy	-118.341840
Nuclear repulsion energy	75.486297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3061	28.20
2	A'	3138	2994	18.41
3	A'	3073	2932	48.54
4	A'	2991	2855	40.43
5	A'	1502	1434	3.79
6	A'	1490	1422	13.85
7	A'	1421	1356	4.07
8	A'	1185	1131	3.53
9	A'	1034	987	0.55
10	A'	905	864	2.12
11	A'	409	391	15.65
12	A'	360	344	9.22
13	A'	128	122	0.17
14	A"	3139	2995	22.37
15	A"	3072	2932	6.13
16	A"	2986	2850	28.36
17	A"	1490	1422	0.32
18	A"	1479	1412	1.87
19	A"	1428	1363	8.72
20	A"	1372	1309	1.85
21	A"	1172	1119	0.03
22	A"	943	900	1.56
23	A"	939	896	0.18
24	A"	117	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.293
C3	-0.011	-0.197	-1.293
H4	0.239	1.593	0.000
H5	-0.742	-1.017	1.290
H6	-0.742	-1.017	-1.290
H7	0.967	-0.661	1.508
H8	-0.243	0.459	2.137
H9	0.967	-0.661	-1.508
H10	-0.243	0.459	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4862	1.4862	1.0868	2.1461	2.1461	2.1594	2.1512	2.1594	2.1512
C2	1.4862		2.5860	2.2226	1.0977	2.8062	1.1037	1.0941	3.0030	3.5002
C3	1.4862	2.5860		2.2226	2.8062	1.0977	3.0030	3.5002	1.1037	1.0941
H4	1.0868	2.2226	2.2226		3.0717	3.0717	2.8082	2.4672	2.8082	2.4672
H5	2.1461	1.0977	2.8062	3.0717		2.5790	1.7588	1.7732	3.2973	3.7641
H6	2.1461	2.8062	1.0977	3.0717	2.5790		3.2973	3.7641	1.7588	1.7732
H7	2.1594	1.1037	3.0030	2.8082	1.7588	3.2973		1.7647	3.0161	4.0009
H8	2.1512	1.0941	3.5002	2.4672	1.7732	3.7641	1.7647		4.0009	4.2746
H9	2.1594	3.0030	1.1037	2.8082	3.2973	1.7588	3.0161	4.0009		1.7647
H10	2.1512	3.5002	1.0941	2.4672	3.7641	1.7732	4.0009	4.2746	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.422	C1	C2	H7	112.133
C1	C2	H8	112.068	C1	C3	H6	111.422
C1	C3	H9	112.133	C1	C3	H10	112.068
C2	C1	C3	120.916	C2	C1	H4	118.674
C3	C1	H4	118.674	H5	C2	H7	106.060
H5	C2	H8	108.000	H6	C3	H9	106.060
H6	C3	H10	108.000	H7	C2	H8	106.829
H9	C3	H10	106.829

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.101
2	C	-0.411
3	C	-0.411
4	H	0.117
5	H	0.133
6	H	0.133
7	H	0.135
8	H	0.136
9	H	0.135
10	H	0.136

	x	y	z	Total
	0.175	-0.123	0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	3.988	0.064	0.000
y	0.064	4.838	0.000
z	0.000	0.000	5.599

<r²>	61.128
(<r²>)^1/2	7.818

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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