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	hartrees
Energy at 0K	-118.477856
Energy at 298.15K	-118.484095
HF Energy	-118.477856
Nuclear repulsion energy	75.614598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3063	24.79
2	A'	3130	2989	17.50
3	A'	3054	2916	52.53
4	A'	2985	2850	45.65
5	A'	1505	1437	5.89
6	A'	1487	1421	19.43
7	A'	1422	1358	5.03
8	A'	1187	1134	2.57
9	A'	1036	989	0.03
10	A'	897	857	2.01
11	A'	396	378	15.52
12	A'	355	339	17.83
13	A'	140	134	0.94
14	A"	3130	2989	26.48
15	A"	3054	2917	5.37
16	A"	2981	2847	24.94
17	A"	1491	1424	2.24
18	A"	1476	1410	0.96
19	A"	1424	1360	9.99
20	A"	1368	1307	1.34
21	A"	1156	1104	0.23
22	A"	960	917	0.95
23	A"	946	904	0.02
24	A"	148	142	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.538	0.000
C2	-0.009	-0.199	1.290
C3	-0.009	-0.199	-1.290
H4	0.185	1.604	0.000
H5	-0.775	-0.982	1.302
H6	-0.775	-0.982	-1.302
H7	0.951	-0.706	1.469
H8	-0.187	0.463	2.139
H9	0.951	-0.706	-1.469
H10	-0.187	0.463	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4857	1.4857	1.0831	2.1429	2.1429	2.1513	2.1477	2.1513	2.1477
C2	1.4857		2.5804	2.2249	1.0957	2.8141	1.1006	1.0909	2.9652	3.4970
C3	1.4857	2.5804		2.2249	2.8141	1.0957	2.9652	3.4970	1.1006	1.0909
H4	1.0831	2.2249	2.2249		3.0499	3.0499	2.8427	2.4525	2.8427	2.4525
H5	2.1429	1.0957	2.8141	3.0499		2.6038	1.7558	1.7705	3.2761	3.7780
H6	2.1429	2.8141	1.0957	3.0499	2.6038		3.2761	3.7780	1.7558	1.7705
H7	2.1513	1.1006	2.9652	2.8427	1.7558	3.2761		1.7640	2.9380	3.9598
H8	2.1477	1.0909	3.4970	2.4525	1.7705	3.7780	1.7640		3.9598	4.2780
H9	2.1513	2.9652	1.1006	2.8427	3.2761	1.7558	2.9380	3.9598		1.7640
H10	2.1477	3.4970	1.0909	2.4525	3.7780	1.7705	3.9598	4.2780	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.334	C1	C2	H7	111.702
C1	C2	H8	112.024	C1	C3	H6	111.334
C1	C3	H9	111.702	C1	C3	H10	112.024
C2	C1	C3	120.553	C2	C1	H4	119.197
C3	C1	H4	119.197	H5	C2	H7	106.148
H5	C2	H8	108.135	H6	C3	H9	106.148
H6	C3	H10	108.135	H7	C2	H8	107.207
H9	C3	H10	107.207

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

using model chemistry: wB97X-D/TZVP

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	-0.347
3	C	-0.347
4	H	0.144
5	H	0.117
6	H	0.117
7	H	0.119
8	H	0.126
9	H	0.119
10	H	0.126

	x	y	z	Total
	0.173	-0.137	0.000	0.221
CHELPG
AIM
ESP

	x	y	z
x	4.816	-0.025	0.000
y	-0.025	5.455	0.000
z	0.000	0.000	6.107

<r²>	61.167
(<r²>)^1/2	7.821

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

using model chemistry: wB97X-D/TZVP

States and conformations

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