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	hartrees
Energy at 0K	-116.928453
Energy at 298.15K	-116.934533
HF Energy	-116.928453
Nuclear repulsion energy	74.648527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3109	1.92
2	A'	3489	3081	1.83
3	A'	3468	3063	2.27
4	A'	3319	2931	1.04
5	A'	1697	1499	4.40
6	A'	1686	1489	8.74
7	A'	1593	1407	2.56
8	A'	1288	1137	9.56
9	A'	1145	1011	2.91
10	A'	957	845	1.12
11	A'	453	400	8.56
12	A'	367	324	4.02
13	A'	131	116	0.15
14	A"	3518	3107	0.24
15	A"	3468	3063	0.20
16	A"	3318	2930	2.72
17	A"	1694	1496	0.42
18	A"	1681	1485	0.14
19	A"	1585	1400	4.80
20	A"	1509	1332	13.72
21	A"	1245	1099	0.01
22	A"	1050	928	0.02
23	A"	1025	905	1.52
24	A"	111	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.544	0.000
C2	-0.015	-0.203	1.315
C3	-0.015	-0.203	-1.315
H4	0.347	1.579	0.000
H5	-0.701	-1.061	1.279
H6	-0.701	-1.061	-1.279
H7	0.987	-0.596	1.563
H8	-0.324	0.452	2.142
H9	0.987	-0.596	-1.563
H10	-0.324	0.452	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5127	1.5127	1.0963	2.1644	2.1644	2.1790	2.1656	2.1790	2.1656
C2	1.5127		2.6303	2.2443	1.0993	2.8172	1.1045	1.0989	3.0732	3.5318
C3	1.5127	2.6303		2.2443	2.8172	1.0993	3.0732	3.5318	1.1045	1.0989
H4	1.0963	2.2443	2.2443		3.1156	3.1156	2.7537	2.5111	2.7537	2.5111
H5	2.1644	1.0993	2.8172	3.1156		2.5579	1.7740	1.7827	3.3385	3.7595
H6	2.1644	2.8172	1.0993	3.1156	2.5579		3.3385	3.7595	1.7740	1.7827
H7	2.1790	1.1045	3.0732	2.7537	1.7740	3.3385		1.7748	3.1270	4.0673
H8	2.1656	1.0989	3.5318	2.5111	1.7827	3.7595	1.7748		4.0673	4.2830
H9	2.1790	3.0732	1.1045	2.7537	3.3385	1.7740	3.1270	4.0673		1.7748
H10	2.1656	3.5318	1.0989	2.5111	3.7595	1.7827	4.0673	4.2830	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.925	C1	C2	H7	111.781
C1	C2	H8	111.042	C1	C3	H6	110.925
C1	C3	H9	111.781	C1	C3	H10	111.042
C2	C1	C3	120.778	C2	C1	H4	117.796
C3	C1	H4	117.796	H5	C2	H7	107.218
H5	C2	H8	108.381	H6	C3	H9	107.218
H6	C3	H10	108.381	H7	C2	H8	107.312
H9	C3	H10	107.312

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.051
2	C	-0.246
3	C	-0.246
4	H	0.062
5	H	0.080
6	H	0.080
7	H	0.080
8	H	0.081
9	H	0.080
10	H	0.081

	x	y	z	Total
	0.172	-0.142	0.000	0.223
CHELPG
AIM
ESP

	x	y	z
x	1.853	0.094	0.000
y	0.094	2.363	0.000
z	0.000	0.000	2.758

<r²>	61.452
(<r²>)^1/2	7.839

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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