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	hartrees
Energy at 0K	-118.398424
Energy at 298.15K	-118.404574
HF Energy	-118.234402
Nuclear repulsion energy	75.654688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3204	23.42
2	A'	3121	3121	16.86
3	A'	3052	3052	44.85
4	A'	2979	2979	46.20
5	A'	1504	1504	4.58
6	A'	1493	1493	14.00
7	A'	1423	1423	4.05
8	A'	1190	1190	2.20
9	A'	1038	1038	0.06
10	A'	895	895	1.77
11	A'	396	396	12.71
12	A'	349	349	14.21
13	A'	126	126	0.79
14	A"	3122	3122	25.94
15	A"	3051	3051	6.44
16	A"	2975	2975	23.11
17	A"	1491	1491	0.79
18	A"	1482	1482	0.85
19	A"	1423	1423	8.02
20	A"	1380	1380	2.51
21	A"	1157	1157	0.17
22	A"	952	952	0.96
23	A"	945	945	0.02
24	A"	117	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.539	0.000
C2	-0.011	-0.198	1.291
C3	-0.011	-0.198	-1.291
H4	0.220	1.594	0.000
H5	-0.770	-0.984	1.300
H6	-0.770	-0.984	-1.300
H7	0.949	-0.700	1.474
H8	-0.194	0.461	2.138
H9	0.949	-0.700	-1.474
H10	-0.194	0.461	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4866	1.4866	1.0802	2.1414	2.1414	2.1513	2.1469	2.1513	2.1469
C2	1.4866		2.5820	2.2209	1.0929	2.8118	1.0985	1.0885	2.9694	3.4962
C3	1.4866	2.5820		2.2209	2.8118	1.0929	2.9694	3.4962	1.0985	1.0885
H4	1.0802	2.2209	2.2209		3.0524	3.0524	2.8226	2.4547	2.8226	2.4547
H5	2.1414	1.0929	2.8118	3.0524		2.5994	1.7514	1.7669	3.2755	3.7729
H6	2.1414	2.8118	1.0929	3.0524	2.5994		3.2755	3.7729	1.7514	1.7669
H7	2.1513	1.0985	2.9694	2.8226	1.7514	3.2755		1.7594	2.9474	3.9619
H8	2.1469	1.0885	3.4962	2.4547	1.7669	3.7729	1.7594		3.9619	4.2753
H9	2.1513	2.9694	1.0985	2.8226	3.2755	1.7514	2.9474	3.9619		1.7594
H10	2.1469	3.4962	1.0885	2.4547	3.7729	1.7669	3.9619	4.2753	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.314	C1	C2	H7	111.767
C1	C2	H8	112.046	C1	C3	H6	111.314
C1	C3	H9	111.767	C1	C3	H10	112.046
C2	C1	C3	120.556	C2	C1	H4	118.972
C3	C1	H4	118.972	H5	C2	H7	106.105
H5	C2	H8	108.191	H6	C3	H9	106.105
H6	C3	H10	108.191	H7	C2	H8	107.122
H9	C3	H10	107.122

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.129
2	C	-0.230
3	C	-0.230
4	H	0.095
5	H	0.078
6	H	0.078
7	H	0.081
8	H	0.087
9	H	0.081
10	H	0.087

	x	y	z	Total
	0.173	-0.124	0.000	0.213
CHELPG
AIM
ESP

	x	y	z
x	4.951	-0.016	0.000
y	-0.016	5.579	0.000
z	0.000	0.000	6.473

<r²>	61.345
(<r²>)^1/2	7.832

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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