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	hartrees
Energy at 0K	-117.793589
Energy at 298.15K	-117.799727
HF Energy	-117.793589
Nuclear repulsion energy	75.192435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3067	23.39
2	A'	3116	2989	13.69
3	A'	3051	2927	42.21
4	A'	2977	2856	36.86
5	A'	1555	1492	6.55
6	A'	1544	1481	19.41
7	A'	1461	1401	8.03
8	A'	1211	1162	8.16
9	A'	1065	1021	3.51
10	A'	880	844	1.95
11	A'	393	377	9.22
12	A'	343	329	25.97
13	A'	116	111	0.79
14	A"	3117	2990	22.98
15	A"	3049	2925	5.37
16	A"	2972	2851	18.42
17	A"	1540	1478	2.69
18	A"	1530	1468	0.90
19	A"	1443	1385	8.42
20	A"	1394	1337	7.13
21	A"	1145	1099	0.93
22	A"	983	943	1.44
23	A"	975	936	1.03
24	A"	118	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.546	0.000
C2	-0.010	-0.202	1.297
C3	-0.010	-0.202	-1.297
H4	0.220	1.608	0.000
H5	-0.772	-0.996	1.293
H6	-0.772	-0.996	-1.293
H7	0.961	-0.697	1.482
H8	-0.207	0.460	2.148
H9	0.961	-0.697	-1.482
H10	-0.207	0.460	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4970	1.4970	1.0864	2.1516	2.1516	2.1643	2.1588	2.1643	2.1588
C2	1.4970		2.5937	2.2381	1.1002	2.8140	1.1057	1.0961	2.9848	3.5135
C3	1.4970	2.5937		2.2381	2.8140	1.1002	2.9848	3.5135	1.1057	1.0961
H4	1.0864	2.2381	2.2381		3.0716	3.0716	2.8384	2.4727	2.8384	2.4727
H5	2.1516	1.1002	2.8140	3.0716		2.5864	1.7681	1.7801	3.2849	3.7789
H6	2.1516	2.8140	1.1002	3.0716	2.5864		3.2849	3.7789	1.7681	1.7801
H7	2.1643	1.1057	2.9848	2.8384	1.7681	3.2849		1.7742	2.9634	3.9848
H8	2.1588	1.0961	3.5135	2.4727	1.7801	3.7789	1.7742		3.9848	4.2962
H9	2.1643	2.9848	1.1057	2.8384	3.2849	1.7681	2.9634	3.9848		1.7742
H10	2.1588	3.5135	1.0961	2.4727	3.7789	1.7801	3.9848	4.2962	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.953	C1	C2	H7	111.633
C1	C2	H8	111.789	C1	C3	H6	110.953
C1	C3	H9	111.633	C1	C3	H10	111.789
C2	C1	C3	120.066	C2	C1	H4	119.217
C3	C1	H4	119.217	H5	C2	H7	106.558
H5	C2	H8	108.299	H6	C3	H9	106.558
H6	C3	H10	108.299	H7	C2	H8	107.374
H9	C3	H10	107.374

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

using model chemistry: B3PW91/3-21G*

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	-0.175
2	C	-0.663
3	C	-0.663
4	H	0.201
5	H	0.216
6	H	0.216
7	H	0.216
8	H	0.218
9	H	0.216
10	H	0.218

	x	y	z	Total
	0.194	-0.149	0.000	0.245
CHELPG
AIM
ESP

	x	y	z
x	3.619	0.062	0.000
y	0.062	4.512	0.000
z	0.000	0.000	5.209

<r²>	61.402
(<r²>)^1/2	7.836

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

using model chemistry: B3PW91/3-21G*

States and conformations

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