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	hartrees
Energy at 0K	-118.372465
Energy at 298.15K	-118.378567
HF Energy	-118.372465
Nuclear repulsion energy	75.732765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3189	22.15
2	A'	3112	3112	14.12
3	A'	3036	3036	43.61
4	A'	2968	2968	45.20
5	A'	1485	1485	6.07
6	A'	1472	1472	16.19
7	A'	1404	1404	5.31
8	A'	1178	1178	2.55
9	A'	1019	1019	0.02
10	A'	901	901	2.22
11	A'	386	386	9.95
12	A'	344	344	17.69
13	A'	110	110	1.29
14	A"	3114	3114	24.35
15	A"	3036	3036	5.54
16	A"	2964	2964	25.93
17	A"	1470	1470	1.02
18	A"	1461	1461	1.10
19	A"	1410	1410	10.15
20	A"	1361	1361	0.87
21	A"	1162	1162	0.14
22	A"	939	939	0.85
23	A"	933	933	0.00
24	A"	116	116	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	0.189	1.601	0.000
H5	-0.777	-0.979	1.303
H6	-0.777	-0.979	-1.303
H7	0.948	-0.711	1.467
H8	-0.182	0.463	2.138
H9	0.948	-0.711	-1.467
H10	-0.182	0.463	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4814	1.4814	1.0831	2.1405	2.1405	2.1499	2.1461	2.1499	2.1461
C2	1.4814		2.5742	2.2203	1.0956	2.8118	1.1008	1.0905	2.9603	3.4922
C3	1.4814	2.5742		2.2203	2.8118	1.0956	2.9603	3.4922	1.1008	1.0905
H4	1.0831	2.2203	2.2203		3.0473	3.0473	2.8410	2.4503	2.8410	2.4503
H5	2.1405	1.0956	2.8118	3.0473		2.6050	1.7529	1.7691	3.2733	3.7773
H6	2.1405	2.8118	1.0956	3.0473	2.6050		3.2733	3.7773	1.7529	1.7691
H7	2.1499	1.1008	2.9603	2.8410	1.7529	3.2733		1.7619	2.9335	3.9556
H8	2.1461	1.0905	3.4922	2.4503	1.7691	3.7773	1.7619		3.9556	4.2757
H9	2.1499	2.9603	1.1008	2.8410	3.2733	1.7529	2.9335	3.9556		1.7619
H10	2.1461	3.4922	1.0905	2.4503	3.7773	1.7691	3.9556	4.2757	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.440	C1	C2	H7	111.887
C1	C2	H8	112.221	C1	C3	H6	111.440
C1	C3	H9	111.887	C1	C3	H10	112.221
C2	C1	C3	120.645	C2	C1	H4	119.127
C3	C1	H4	119.127	H5	C2	H7	105.890
H5	C2	H8	108.043	H6	C3	H9	105.890
H6	C3	H10	108.043	H7	C2	H8	107.028
H9	C3	H10	107.028

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.252
2	C	-0.317
3	C	-0.317
4	H	0.115
5	H	0.133
6	H	0.133
7	H	0.137
8	H	0.116
9	H	0.137
10	H	0.116

	x	y	z	Total
	0.159	-0.142	0.000	0.213
CHELPG
AIM
ESP

	x	y	z
x	5.225	-0.052	0.000
y	-0.052	5.773	0.000
z	0.000	0.000	6.722

<r²>	61.073
(<r²>)^1/2	7.815

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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