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	hartrees
Energy at 0K	-118.469081
Energy at 298.15K	-118.475225
HF Energy	-118.469081
Nuclear repulsion energy	75.572754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3048	35.76
2	A'	3122	2979	21.84
3	A'	3055	2916	59.60
4	A'	2980	2844	56.36
5	A'	1514	1445	5.90
6	A'	1502	1434	19.82
7	A'	1430	1365	5.45
8	A'	1191	1137	3.20
9	A'	1039	992	0.28
10	A'	903	862	2.29
11	A'	398	379	14.03
12	A'	350	334	16.31
13	A'	124	118	0.60
14	A"	3123	2980	30.76
15	A"	3054	2915	7.99
16	A"	2975	2840	30.64
17	A"	1501	1432	1.50
18	A"	1490	1422	1.84
19	A"	1433	1368	10.69
20	A"	1379	1316	1.06
21	A"	1170	1116	0.12
22	A"	953	909	1.30
23	A"	947	904	0.16
24	A"	113	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.292
C3	-0.011	-0.197	-1.292
H4	0.227	1.593	0.000
H5	-0.760	-0.997	1.303
H6	-0.760	-0.997	-1.303
H7	0.957	-0.685	1.492
H8	-0.213	0.462	2.138
H9	0.957	-0.685	-1.492
H10	-0.213	0.462	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4849	1.4849	1.0847	2.1461	2.1461	2.1563	2.1492	2.1563	2.1492
C2	1.4849		2.5838	2.2206	1.0959	2.8168	1.1017	1.0918	2.9874	3.4989
C3	1.4849	2.5838		2.2206	2.8168	1.0959	2.9874	3.4989	1.1017	1.0918
H4	1.0847	2.2206	2.2206		3.0629	3.0629	2.8193	2.4589	2.8193	2.4589
H5	2.1461	1.0959	2.8168	3.0629		2.6059	1.7546	1.7679	3.2948	3.7776
H6	2.1461	2.8168	1.0959	3.0629	2.6059		3.2948	3.7776	1.7546	1.7679
H7	2.1563	1.1017	2.9874	2.8193	1.7546	3.2948		1.7611	2.9843	3.9830
H8	2.1492	1.0918	3.4989	2.4589	1.7679	3.7776	1.7611		3.9830	4.2767
H9	2.1563	2.9874	1.1017	2.8193	3.2948	1.7546	2.9843	3.9830		1.7611
H10	2.1492	3.4989	1.0918	2.4589	3.7776	1.7679	3.9830	4.2767	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.638	C1	C2	H7	112.108
C1	C2	H8	112.142	C1	C3	H6	111.638
C1	C3	H9	112.108	C1	C3	H10	112.142
C2	C1	C3	120.924	C2	C1	H4	118.753
C3	C1	H4	118.753	H5	C2	H7	105.961
H5	C2	H8	107.825	H6	C3	H9	105.961
H6	C3	H10	107.825	H7	C2	H8	106.815
H9	C3	H10	106.815

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

using model chemistry: mPW1PW91/6-311G*

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	-0.208
2	C	-0.673
3	C	-0.673
4	H	0.210
5	H	0.223
6	H	0.223
7	H	0.222
8	H	0.228
9	H	0.222
10	H	0.228

	x	y	z
x	4.305	0.029	0.000
y	0.029	5.087	0.000
z	0.000	0.000	5.906

<r²>	61.282
(<r²>)^1/2	7.828

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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