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	hartrees
Energy at 0K	-118.338386
Energy at 298.15K	-118.344422
HF Energy	-118.338386
Nuclear repulsion energy	75.264102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3075	24.62
2	A'	3034	3000	14.33
3	A'	2951	2918	48.72
4	A'	2876	2843	53.89
5	A'	1443	1427	4.62
6	A'	1427	1411	18.52
7	A'	1363	1347	5.64
8	A'	1142	1129	2.63
9	A'	990	979	0.11
10	A'	877	867	2.57
11	A'	384	379	15.25
12	A'	348	344	16.82
13	A'	106	104	1.29
14	A"	3036	3001	25.27
15	A"	2951	2918	7.35
16	A"	2871	2838	28.10
17	A"	1427	1411	1.46
18	A"	1417	1401	1.52
19	A"	1363	1348	10.64
20	A"	1325	1310	0.87
21	A"	1133	1120	0.55
22	A"	914	903	1.24
23	A"	908	898	0.08
24	A"	107	106	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.197	1.295
C3	-0.009	-0.197	-1.295
H4	0.182	1.610	0.000
H5	-0.773	-0.995	1.311
H6	-0.773	-0.995	-1.311
H7	0.959	-0.705	1.488
H8	-0.195	0.470	2.149
H9	0.959	-0.705	-1.488
H10	-0.195	0.470	-2.149

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4873	1.4873	1.0918	2.1551	2.1551	2.1663	2.1581	2.1663	2.1581
C2	1.4873		2.5893	2.2311	1.1050	2.8302	1.1111	1.0993	2.9904	3.5125
C3	1.4873	2.5893		2.2311	2.8302	1.1050	2.9904	3.5125	1.1111	1.0993
H4	1.0918	2.2311	2.2311		3.0690	3.0690	2.8605	2.4621	2.8605	2.4621
H5	2.1551	1.1050	2.8302	3.0690		2.6220	1.7650	1.7838	3.3046	3.8015
H6	2.1551	2.8302	1.1050	3.0690	2.6220		3.3046	3.8015	1.7650	1.7838
H7	2.1663	1.1111	2.9904	2.8605	1.7650	3.3046		1.7749	2.9768	3.9931
H8	2.1581	1.0993	3.5125	2.4621	1.7838	3.8015	1.7749		3.9931	4.2981
H9	2.1663	2.9904	1.1111	2.8605	3.3046	1.7650	2.9768	3.9931		1.7749
H10	2.1581	3.5125	1.0993	2.4621	3.8015	1.7838	3.9931	4.2981	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.633	C1	C2	H7	112.157
C1	C2	H8	112.225	C1	C3	H6	111.633
C1	C3	H9	112.157	C1	C3	H10	112.225
C2	C1	C3	121.032	C2	C1	H4	118.987
C3	C1	H4	118.987	H5	C2	H7	105.589
H5	C2	H8	108.039	H6	C3	H9	105.589
H6	C3	H10	108.039	H7	C2	H8	106.827
H9	C3	H10	106.827

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.152
2	C	-0.364
3	C	-0.364
4	H	0.137
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.130
9	H	0.121
10	H	0.130

	x	y	z	Total
	0.168	-0.154	0.000	0.228
CHELPG
AIM
ESP

	x	y	z
x	5.021	-0.043	0.000
y	-0.043	5.749	0.000
z	0.000	0.000	6.684

<r²>	61.818
(<r²>)^1/2	7.862

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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