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	hartrees
Energy at 0K	-118.303775
Energy at 298.15K	-118.309871
HF Energy	-118.303775
Nuclear repulsion energy	75.057675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3076	29.31
2	A'	3049	3007	17.73
3	A'	2980	2939	46.97
4	A'	2892	2852	47.01
5	A'	1456	1436	3.54
6	A'	1442	1422	12.21
7	A'	1373	1354	3.40
8	A'	1146	1130	3.55
9	A'	1000	986	0.88
10	A'	880	868	2.16
11	A'	403	398	17.06
12	A'	356	351	6.85
13	A'	121	120	0.09
14	A"	3050	3008	22.61
15	A"	2979	2939	7.99
16	A"	2886	2846	31.00
17	A"	1443	1423	0.22
18	A"	1431	1412	1.46
19	A"	1376	1357	7.73
20	A"	1330	1311	2.76
21	A"	1141	1125	0.16
22	A"	912	900	2.00
23	A"	908	896	0.15
24	A"	116	114	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.300
C3	-0.011	-0.197	-1.300
H4	0.228	1.603	0.000
H5	-0.730	-1.038	1.293
H6	-0.730	-1.038	-1.293
H7	0.979	-0.649	1.532
H8	-0.263	0.461	2.148
H9	0.979	-0.649	-1.532
H10	-0.263	0.461	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4915	1.4915	1.0951	2.1591	2.1591	2.1749	2.1635	2.1749	2.1635
C2	1.4915		2.5995	2.2332	1.1063	2.8192	1.1134	1.1023	3.0342	3.5186
C3	1.4915	2.5995		2.2332	2.8192	1.1063	3.0342	3.5186	1.1134	1.1023
H4	1.0951	2.2332	2.2332		3.0928	3.0928	2.8259	2.4815	2.8259	2.4815
H5	2.1591	1.1063	2.8192	3.0928		2.5866	1.7694	1.7872	3.3253	3.7821
H6	2.1591	2.8192	1.1063	3.0928	2.5866		3.3253	3.7821	1.7694	1.7872
H7	2.1749	1.1134	3.0342	2.8259	1.7694	3.3253		1.7759	3.0647	4.0395
H8	2.1635	1.1023	3.5186	2.4815	1.7872	3.7821	1.7759		4.0395	4.2952
H9	2.1749	3.0342	1.1134	2.8259	3.3253	1.7694	3.0647	4.0395		1.7759
H10	2.1635	3.5186	1.1023	2.4815	3.7821	1.7872	4.0395	4.2952	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.575	C1	C2	H7	112.409
C1	C2	H8	112.182	C1	C3	H6	111.575
C1	C3	H9	112.409	C1	C3	H10	112.182
C2	C1	C3	121.255	C2	C1	H4	118.598
C3	C1	H4	118.598	H5	C2	H7	105.713
H5	C2	H8	108.039	H6	C3	H9	105.713
H6	C3	H10	108.039	H7	C2	H8	106.546
H9	C3	H10	106.546

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

using model chemistry: PBEPBEultrafine/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	-0.079
2	C	-0.388
3	C	-0.388
4	H	0.100
5	H	0.124
6	H	0.124
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126

	x	y	z	Total
	0.169	-0.143	0.000	0.221
CHELPG
AIM
ESP

	x	y	z
x	4.068	0.051	0.000
y	0.051	4.988	0.000
z	0.000	0.000	5.937

<r²>	61.729
(<r²>)^1/2	7.857

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

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

States and conformations

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