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	hartrees
Energy at 0K	-118.358481
Energy at 298.15K	-118.364691
HF Energy	-118.198955
Nuclear repulsion energy	75.497140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3214	25.18
2	A'	3139	3139	18.41
3	A'	3081	3081	40.62
4	A'	3000	3000	36.76
5	A'	1514	1514	3.50
6	A'	1505	1505	10.32
7	A'	1430	1430	2.71
8	A'	1193	1193	3.01
9	A'	1048	1048	0.08
10	A'	897	897	1.49
11	A'	418	418	15.17
12	A'	359	359	6.15
13	A'	136	136	0.08
14	A"	3140	3140	20.65
15	A"	3081	3081	6.79
16	A"	2996	2996	22.80
17	A"	1504	1504	0.31
18	A"	1493	1493	0.75
19	A"	1427	1427	6.00
20	A"	1383	1383	4.42
21	A"	1166	1166	0.09
22	A"	953	953	1.37
23	A"	947	947	0.07
24	A"	122	122	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.538	0.000
C2	-0.013	-0.198	1.294
C3	-0.013	-0.198	-1.294
H4	0.265	1.585	0.000
H5	-0.739	-1.016	1.288
H6	-0.739	-1.016	-1.288
H7	0.965	-0.658	1.507
H8	-0.246	0.456	2.137
H9	0.965	-0.658	-1.507
H10	-0.246	0.456	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4892	1.4892	1.0830	2.1455	2.1455	2.1580	2.1508	2.1580	2.1508
C2	1.4892		2.5889	2.2209	1.0945	2.8045	1.1007	1.0914	3.0027	3.5005
C3	1.4892	2.5889		2.2209	2.8045	1.0945	3.0027	3.5005	1.1007	1.0914
H4	1.0830	2.2209	2.2209		3.0716	3.0716	2.7911	2.4699	2.7911	2.4699
H5	2.1455	1.0945	2.8045	3.0716		2.5754	1.7554	1.7698	3.2932	3.7599
H6	2.1455	2.8045	1.0945	3.0716	2.5754		3.2932	3.7599	1.7554	1.7698
H7	2.1580	1.1007	3.0027	2.7911	1.7554	3.2932		1.7609	3.0146	3.9978
H8	2.1508	1.0914	3.5005	2.4699	1.7698	3.7599	1.7609		3.9978	4.2731
H9	2.1580	3.0027	1.1007	2.7911	3.2932	1.7554	3.0146	3.9978		1.7609
H10	2.1508	3.5005	1.0914	2.4699	3.7599	1.7698	3.9978	4.2731	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.361	C1	C2	H7	111.987
C1	C2	H8	111.986	C1	C3	H6	111.361
C1	C3	H9	111.987	C1	C3	H10	111.986
C2	C1	C3	120.735	C2	C1	H4	118.548
C3	C1	H4	118.548	H5	C2	H7	106.195
H5	C2	H8	108.120	H6	C3	H9	106.195
H6	C3	H10	108.120	H7	C2	H8	106.886
H9	C3	H10	106.886

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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