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	hartrees
Energy at 0K	-118.191798
Energy at 298.15K	-118.198062
HF Energy	-117.652584
Nuclear repulsion energy	75.541106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3049	21.48
2	A'	3170	2985	16.62
3	A'	3118	2936	37.17
4	A'	3041	2864	28.83
5	A'	1540	1450	3.79
6	A'	1532	1443	11.01
7	A'	1454	1369	3.22
8	A'	1209	1139	2.96
9	A'	1064	1002	0.07
10	A'	910	857	1.58
11	A'	423	399	15.37
12	A'	354	333	6.75
13	A'	148	139	0.11
14	A"	3170	2985	17.71
15	A"	3117	2935	5.03
16	A"	3038	2860	19.48
17	A"	1530	1441	0.39
18	A"	1520	1432	0.85
19	A"	1455	1370	6.41
20	A"	1400	1318	3.49
21	A"	1179	1110	0.00
22	A"	969	912	0.78
23	A"	959	903	0.34
24	A"	130	122	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.545	0.000
C2	-0.014	-0.200	1.292
C3	-0.014	-0.200	-1.292
H4	0.300	1.581	0.000
H5	-0.765	-0.994	1.290
H6	-0.765	-0.994	-1.290
H7	0.953	-0.685	1.480
H8	-0.215	0.455	2.139
H9	0.953	-0.685	-1.480
H10	-0.215	0.455	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4914	1.4914	1.0823	2.1440	2.1440	2.1540	2.1507	2.1540	2.1507
C2	1.4914		2.5838	2.2226	1.0927	2.8034	1.0981	1.0900	2.9757	3.4990
C3	1.4914	2.5838		2.2226	2.8034	1.0927	2.9757	3.4990	1.0981	1.0900
H4	1.0823	2.2226	2.2226		3.0704	3.0704	2.7846	2.4719	2.7846	2.4719
H5	2.1440	1.0927	2.8034	3.0704		2.5796	1.7557	1.7672	3.2740	3.7631
H6	2.1440	2.8034	1.0927	3.0704	2.5796		3.2740	3.7631	1.7557	1.7672
H7	2.1540	1.0981	2.9757	2.7846	1.7557	3.2740		1.7607	2.9603	3.9707
H8	2.1507	1.0900	3.4990	2.4719	1.7672	3.7631	1.7607		3.9707	4.2787
H9	2.1540	2.9757	1.0981	2.7846	3.2740	1.7557	2.9603	3.9707		1.7607
H10	2.1507	3.4990	1.0900	2.4719	3.7631	1.7672	3.9707	4.2787	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.187	C1	C2	H7	111.669
C1	C2	H8	111.910	C1	C3	H6	111.187
C1	C3	H9	111.669	C1	C3	H10	111.910
C2	C1	C3	120.040	C2	C1	H4	118.574
C3	C1	H4	118.574	H5	C2	H7	106.524
H5	C2	H8	108.123	H6	C3	H9	106.524
H6	C3	H10	108.123	H7	C2	H8	107.165
H9	C3	H10	107.165

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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