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	hartrees
Energy at 0K	-21.077675
Energy at 298.15K	-21.083495
HF Energy	-21.077675
Nuclear repulsion energy	43.711248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3083	64.18
2	A₁	3111	3013	36.61
3	A₁	2983	2889	50.94
4	A₁	1507	1460	6.12
5	A₁	1430	1385	7.85
6	A₁	1189	1151	7.30
7	A₁	885	857	1.97
8	A₁	357	345	0.37
9	A₂	3024	2928	0.00
10	A₂	1482	1435	0.00
11	A₂	963	933	0.00
12	A₂	81	78	0.00
13	B₁	3027	2931	138.77
14	B₁	1492	1445	22.71
15	B₁	1017	984	1.53
16	B₁	321	311	59.51
17	B₁	31	30	8.73
18	B₂	3111	3012	59.13
19	B₂	2978	2884	41.74
20	B₂	1493	1445	4.07
21	B₂	1424	1379	14.05
22	B₂	1362	1319	3.75
23	B₂	1148	1112	0.27
24	B₂	940	911	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.571
C2	0.000	1.318	-0.190
C3	0.000	-1.318	-0.190
H4	0.000	0.000	1.666
H5	0.000	2.187	0.490
H6	0.000	-2.187	0.490
H7	0.888	1.406	-0.852
H8	-0.888	1.406	-0.852
H9	-0.888	-1.406	-0.852
H10	0.888	-1.406	-0.852

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5224	1.5224	1.0952	2.1884	2.1884	2.1887	2.1887	2.1887	2.1887
C2	1.5224		2.6369	2.2770	1.1034	3.5708	1.1109	1.1109	2.9410	2.9410
C3	1.5224	2.6369		2.2770	3.5708	1.1034	2.9410	2.9410	1.1109	1.1109
H4	1.0952	2.2770	2.2770		2.4830	2.4830	3.0178	3.0178	3.0178	3.0178
H5	2.1884	1.1034	3.5708	2.4830		4.3739	1.7889	1.7889	3.9370	3.9370
H6	2.1884	3.5708	1.1034	2.4830	4.3739		3.9370	3.9370	1.7889	1.7889
H7	2.1887	1.1109	2.9410	3.0178	1.7889	3.9370		1.7758	3.3259	2.8122
H8	2.1887	1.1109	2.9410	3.0178	1.7889	3.9370	1.7758		2.8122	3.3259
H9	2.1887	2.9410	1.1109	3.0178	3.9370	1.7889	3.3259	2.8122		1.7758
H10	2.1887	2.9410	1.1109	3.0178	3.9370	1.7889	2.8122	3.3259	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.910	C1	C2	H7	111.483
C1	C2	H8	111.483	C1	C3	H6	111.910
C1	C3	H9	111.483	C1	C3	H10	111.483
C2	C1	C3	119.995	C2	C1	H4	120.003
C3	C1	H4	120.003	H5	C2	H7	107.781
H5	C2	H8	107.781	H6	C3	H9	107.781
H6	C3	H10	107.781	H7	C2	H8	106.126
H9	C3	H10	106.126

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

using model chemistry: B3LYP/CEP-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	-0.195
2	C	-0.452
3	C	-0.452
4	H	0.223
5	H	0.155
6	H	0.155
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142

<r²>	55.128
(<r²>)^1/2	7.425

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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