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	hartrees
Energy at 0K	-118.409209
Energy at 298.15K	-118.415350
HF Energy	-118.227983
Nuclear repulsion energy	75.689849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	22.27
2	A'	3119	3119	15.87
3	A'	3047	3047	42.97
4	A'	2977	2977	45.77
5	A'	1507	1507	5.59
6	A'	1496	1496	14.29
7	A'	1425	1425	4.12
8	A'	1190	1190	2.18
9	A'	1035	1035	0.03
10	A'	896	896	1.78
11	A'	391	391	10.22
12	A'	344	344	17.36
13	A'	122	122	1.20
14	A"	3120	3120	26.06
15	A"	3046	3046	6.23
16	A"	2973	2973	23.02
17	A"	1493	1493	1.07
18	A"	1485	1485	0.58
19	A"	1423	1423	7.94
20	A"	1379	1379	2.64
21	A"	1158	1158	0.18
22	A"	953	953	0.79
23	A"	945	945	0.01
24	A"	117	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.539	0.000
C2	-0.010	-0.198	1.290
C3	-0.010	-0.198	-1.290
H4	0.210	1.597	0.000
H5	-0.780	-0.974	1.305
H6	-0.780	-0.974	-1.305
H7	0.944	-0.714	1.464
H8	-0.178	0.461	2.139
H9	0.944	-0.714	-1.464
H10	-0.178	0.461	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4858	1.4858	1.0802	2.1411	2.1411	2.1500	2.1468	2.1500	2.1468
C2	1.4858		2.5796	2.2213	1.0928	2.8153	1.0982	1.0880	2.9594	3.4954
C3	1.4858	2.5796		2.2213	2.8153	1.0928	2.9594	3.4954	1.0982	1.0880
H4	1.0802	2.2213	2.2213		3.0479	3.0479	2.8320	2.4524	2.8320	2.4524
H5	2.1411	1.0928	2.8153	3.0479		2.6098	1.7503	1.7656	3.2717	3.7790
H6	2.1411	2.8153	1.0928	3.0479	2.6098		3.2717	3.7790	1.7503	1.7656
H7	2.1500	1.0982	2.9594	2.8320	1.7503	3.2717		1.7588	2.9276	3.9518
H8	2.1468	1.0880	3.4954	2.4524	1.7656	3.7790	1.7588		3.9518	4.2776
H9	2.1500	2.9594	1.0982	2.8320	3.2717	1.7503	2.9276	3.9518		1.7588
H10	2.1468	3.4954	1.0880	2.4524	3.7790	1.7656	3.9518	4.2776	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.365	C1	C2	H7	111.749
C1	C2	H8	112.122	C1	C3	H6	111.365
C1	C3	H9	111.749	C1	C3	H10	112.122
C2	C1	C3	120.478	C2	C1	H4	119.078
C3	C1	H4	119.078	H5	C2	H7	106.051
H5	C2	H8	108.122	H6	C3	H9	106.051
H6	C3	H10	108.122	H7	C2	H8	107.125
H9	C3	H10	107.125

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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