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	hartrees
Energy at 0K	-118.488221
Energy at 298.15K	-118.494383
HF Energy	-118.488221
Nuclear repulsion energy	75.262627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3054	32.21
2	A'	3103	2981	22.37
3	A'	3041	2922	52.01
4	A'	2958	2842	52.33
5	A'	1505	1446	3.06
6	A'	1494	1436	10.53
7	A'	1426	1370	2.49
8	A'	1184	1138	3.14
9	A'	1038	997	0.30
10	A'	888	853	1.67
11	A'	410	394	14.64
12	A'	361	347	7.72
13	A'	127	122	0.14
14	A"	3104	2982	27.37
15	A"	3040	2920	8.68
16	A"	2953	2837	26.83
17	A"	1493	1435	0.37
18	A"	1484	1425	0.95
19	A"	1423	1367	5.11
20	A"	1377	1323	5.05
21	A"	1154	1109	0.08
22	A"	946	909	1.59
23	A"	942	905	0.02
24	A"	116	112	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.535	0.000
C2	-0.011	-0.197	1.300
C3	-0.011	-0.197	-1.300
H4	0.239	1.593	0.000
H5	-0.737	-1.022	1.298
H6	-0.737	-1.022	-1.298
H7	0.970	-0.655	1.521
H8	-0.250	0.461	2.141
H9	0.970	-0.655	-1.521
H10	-0.250	0.461	-2.141

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	1.4920	1.0872	2.1529	2.1529	2.1663	2.1560	2.1663	2.1560
C2	1.4920		2.5998	2.2266	1.0984	2.8202	1.1049	1.0948	3.0219	3.5119
C3	1.4920	2.5998		2.2266	2.8202	1.0984	3.0219	3.5119	1.1049	1.0948
H4	1.0872	2.2266	2.2266		3.0782	3.0782	2.8108	2.4711	2.8108	2.4711
H5	2.1529	1.0984	2.8202	3.0782		2.5954	1.7598	1.7746	3.3157	3.7769
H6	2.1529	2.8202	1.0984	3.0782	2.5954		3.3157	3.7769	1.7598	1.7746
H7	2.1663	1.1049	3.0219	2.8108	1.7598	3.3157		1.7654	3.0429	4.0186
H8	2.1560	1.0948	3.5119	2.4711	1.7746	3.7769	1.7654		4.0186	4.2830
H9	2.1663	3.0219	1.1049	2.8108	3.3157	1.7598	3.0429	4.0186		1.7654
H10	2.1560	3.5119	1.0948	2.4711	3.7769	1.7746	4.0186	4.2830	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.523	C1	C2	H7	112.203
C1	C2	H8	111.995	C1	C3	H6	111.523
C1	C3	H9	112.203	C1	C3	H10	111.995
C2	C1	C3	121.204	C2	C1	H4	118.532
C3	C1	H4	118.532	H5	C2	H7	106.012
H5	C2	H8	108.024	H6	C3	H9	106.012
H6	C3	H10	108.024	H7	C2	H8	106.748
H9	C3	H10	106.748

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

using model chemistry: B3LYP/6-31G**

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	-0.071
2	C	-0.334
3	C	-0.334
4	H	0.087
5	H	0.107
6	H	0.107
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109

	x	y	z	Total
	0.166	-0.119	0.000	0.205
CHELPG
AIM
ESP

	x	y	z
x	3.985	0.063	0.000
y	0.063	4.849	0.000
z	0.000	0.000	5.646

<r²>	61.578
(<r²>)^1/2	7.847

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

using model chemistry: B3LYP/6-31G**

States and conformations

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