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	hartrees
Energy at 0K	-118.376865
Energy at 298.15K	-118.382969
HF Energy	-118.376865
Nuclear repulsion energy	75.738161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3071	22.17
2	A'	3114	2995	13.83
3	A'	3037	2921	44.34
4	A'	2969	2856	47.76
5	A'	1484	1427	5.46
6	A'	1470	1414	15.39
7	A'	1403	1349	5.08
8	A'	1179	1134	2.38
9	A'	1021	982	0.02
10	A'	902	867	2.27
11	A'	385	371	9.49
12	A'	344	331	17.26
13	A'	109	105	1.24
14	A"	3116	2997	23.71
15	A"	3037	2921	5.50
16	A"	2965	2852	26.96
17	A"	1469	1413	0.85
18	A"	1460	1404	1.17
19	A"	1411	1357	9.70
20	A"	1361	1309	0.89
21	A"	1161	1117	0.12
22	A"	942	906	0.84
23	A"	935	899	0.00
24	A"	116	112	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.536	0.000
C2	-0.009	-0.197	1.287
C3	-0.009	-0.197	-1.287
H4	0.186	1.601	0.000
H5	-0.777	-0.978	1.303
H6	-0.777	-0.978	-1.303
H7	0.948	-0.711	1.467
H8	-0.182	0.464	2.137
H9	0.948	-0.711	-1.467
H10	-0.182	0.464	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4812	1.4812	1.0828	2.1401	2.1401	2.1497	2.1454	2.1497	2.1454
C2	1.4812		2.5746	2.2197	1.0957	2.8125	1.1008	1.0905	2.9605	3.4921
C3	1.4812	2.5746		2.2197	2.8125	1.0957	2.9605	3.4921	1.1008	1.0905
H4	1.0828	2.2197	2.2197		3.0458	3.0458	2.8420	2.4485	2.8420	2.4485
H5	2.1401	1.0957	2.8125	3.0458		2.6061	1.7529	1.7695	3.2738	3.7778
H6	2.1401	2.8125	1.0957	3.0458	2.6061		3.2738	3.7778	1.7529	1.7695
H7	2.1497	1.1008	2.9605	2.8420	1.7529	3.2738		1.7623	2.9335	3.9554
H8	2.1454	1.0905	3.4921	2.4485	1.7695	3.7778	1.7623		3.9554	4.2746
H9	2.1497	2.9605	1.1008	2.8420	3.2738	1.7529	2.9335	3.9554		1.7623
H10	2.1454	3.4921	1.0905	2.4485	3.7778	1.7695	3.9554	4.2746	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.424	C1	C2	H7	111.882
C1	C2	H8	112.185	C1	C3	H6	111.424
C1	C3	H9	111.882	C1	C3	H10	112.185
C2	C1	C3	120.709	C2	C1	H4	119.115
C3	C1	H4	119.115	H5	C2	H7	105.884
H5	C2	H8	108.076	H6	C3	H9	105.884
H6	C3	H10	108.076	H7	C2	H8	107.063
H9	C3	H10	107.063

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.430
2	C	-0.598
3	C	-0.598
4	H	0.343
5	H	0.221
6	H	0.221
7	H	0.216
8	H	0.205
9	H	0.216
10	H	0.205

	x	y	z	Total
	0.149	-0.133	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	5.369	-0.060	0.000
y	-0.060	5.971	0.000
z	0.000	0.000	6.904

<r²>	61.081
(<r²>)^1/2	7.815

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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