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	hartrees
Energy at 0K	-117.804730
Energy at 298.15K	-117.810894
HF Energy	-117.804730
Nuclear repulsion energy	75.301467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3054	22.48
2	A'	3136	2978	13.19
3	A'	3073	2918	39.98
4	A'	2999	2847	33.71
5	A'	1563	1485	6.96
6	A'	1553	1474	20.20
7	A'	1469	1395	8.46
8	A'	1218	1157	8.29
9	A'	1072	1018	3.49
10	A'	886	842	1.97
11	A'	397	377	10.61
12	A'	347	330	25.00
13	A'	121	115	0.60
14	A"	3137	2979	21.39
15	A"	3072	2917	5.03
16	A"	2994	2843	17.87
17	A"	1548	1470	2.76
18	A"	1538	1461	1.03
19	A"	1452	1378	9.68
20	A"	1402	1331	6.98
21	A"	1153	1095	0.82
22	A"	988	938	1.36
23	A"	980	931	1.28
24	A"	119	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.546	0.000
C2	-0.011	-0.202	1.295
C3	-0.011	-0.202	-1.295
H4	0.228	1.605	0.000
H5	-0.766	-0.999	1.286
H6	-0.766	-0.999	-1.286
H7	0.962	-0.689	1.482
H8	-0.215	0.457	2.144
H9	0.962	-0.689	-1.482
H10	-0.215	0.457	-2.144

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4954	1.4954	1.0849	2.1479	2.1479	2.1606	2.1560	2.1606	2.1560
C2	1.4954		2.5895	2.2353	1.0983	2.8050	1.1038	1.0944	2.9820	3.5076
C3	1.4954	2.5895		2.2353	2.8050	1.0983	2.9820	3.5076	1.1038	1.0944
H4	1.0849	2.2353	2.2353		3.0696	3.0696	2.8277	2.4723	2.8277	2.4723
H5	2.1479	1.0983	2.8050	3.0696		2.5725	1.7660	1.7776	3.2776	3.7673
H6	2.1479	2.8050	1.0983	3.0696	2.5725		3.2776	3.7673	1.7660	1.7776
H7	2.1606	1.1038	2.9820	2.8277	1.7660	3.2776		1.7716	2.9636	3.9810
H8	2.1560	1.0944	3.5076	2.4723	1.7776	3.7673	1.7716		3.9810	4.2887
H9	2.1606	2.9820	1.1038	2.8277	3.2776	1.7660	2.9636	3.9810		1.7716
H10	2.1560	3.5076	1.0944	2.4723	3.7673	1.7776	3.9810	4.2887	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.890	C1	C2	H7	111.573
C1	C2	H8	111.777	C1	C3	H6	110.890
C1	C3	H9	111.573	C1	C3	H10	111.777
C2	C1	C3	119.956	C2	C1	H4	119.213
C3	C1	H4	119.213	H5	C2	H7	106.643
H5	C2	H8	108.326	H6	C3	H9	106.643
H6	C3	H10	108.326	H7	C2	H8	107.406
H9	C3	H10	107.406

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

using model chemistry: mPW1PW91/3-21G*

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	-0.181
2	C	-0.674
3	C	-0.674
4	H	0.206
5	H	0.220
6	H	0.220
7	H	0.220
8	H	0.221
9	H	0.220
10	H	0.221

	x	y	z	Total
	0.202	-0.149	0.000	0.251
CHELPG
AIM
ESP

	x	y	z
x	3.597	0.065	0.000
y	0.065	4.471	0.000
z	0.000	0.000	5.150

<r²>	61.247
(<r²>)^1/2	7.826

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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