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	hartrees
Energy at 0K	-118.294245
Energy at 298.15K	-118.300348
HF Energy	-118.294245
Nuclear repulsion energy	74.997341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3065	31.83
2	A'	3045	2994	18.74
3	A'	2978	2929	47.68
4	A'	2889	2841	50.46
5	A'	1475	1450	4.22
6	A'	1460	1436	13.13
7	A'	1391	1368	3.32
8	A'	1155	1136	3.70
9	A'	1012	996	0.98
10	A'	882	868	2.14
11	A'	405	398	17.86
12	A'	356	350	7.24
13	A'	122	120	0.07
14	A"	3046	2995	24.33
15	A"	2978	2928	8.99
16	A"	2883	2835	31.16
17	A"	1462	1438	0.52
18	A"	1450	1426	1.31
19	A"	1389	1366	6.98
20	A"	1344	1322	3.58
21	A"	1146	1127	0.14
22	A"	922	906	2.29
23	A"	917	902	0.00
24	A"	117	115	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.534	0.000
C2	-0.011	-0.197	1.301
C3	-0.011	-0.197	-1.301
H4	0.235	1.602	0.000
H5	-0.728	-1.041	1.294
H6	-0.728	-1.041	-1.294
H7	0.982	-0.645	1.537
H8	-0.269	0.463	2.148
H9	0.982	-0.645	-1.537
H10	-0.269	0.463	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4922	1.4922	1.0958	2.1607	2.1607	2.1769	2.1645	2.1769	2.1645
C2	1.4922		2.6019	2.2335	1.1075	2.8212	1.1148	1.1037	3.0400	3.5208
C3	1.4922	2.6019		2.2335	2.8212	1.1075	3.0400	3.5208	1.1148	1.1037
H4	1.0958	2.2335	2.2335		3.0962	3.0962	2.8228	2.4830	2.8228	2.4830
H5	2.1607	1.1075	2.8212	3.0962		2.5876	1.7721	1.7893	3.3310	3.7838
H6	2.1607	2.8212	1.1075	3.0962	2.5876		3.3310	3.7838	1.7721	1.7893
H7	2.1769	1.1148	3.0400	2.8228	1.7721	3.3310		1.7783	3.0744	4.0459
H8	2.1645	1.1037	3.5208	2.4830	1.7893	3.7838	1.7783		4.0459	4.2959
H9	2.1769	3.0400	1.1148	2.8228	3.3310	1.7721	3.0744	4.0459		1.7783
H10	2.1645	3.5208	1.1037	2.4830	3.7838	1.7893	4.0459	4.2959	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.574	C1	C2	H7	112.432
C1	C2	H8	112.114	C1	C3	H6	111.574
C1	C3	H9	112.432	C1	C3	H10	112.114
C2	C1	C3	121.343	C2	C1	H4	118.509
C3	C1	H4	118.509	H5	C2	H7	105.767
H5	C2	H8	108.027	H6	C3	H9	105.767
H6	C3	H10	108.027	H7	C2	H8	106.556
H9	C3	H10	106.556

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

using model chemistry: PBEPBEultrafine/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	-0.091
2	C	-0.512
3	C	-0.512
4	H	0.137
5	H	0.162
6	H	0.162
7	H	0.163
8	H	0.165
9	H	0.163
10	H	0.165

	x	y	z	Total
	0.176	-0.131	0.000	0.219
CHELPG
AIM
ESP

	x	y	z
x	4.001	0.051	0.000
y	0.051	4.914	0.000
z	0.000	0.000	5.846

<r²>	61.820
(<r²>)^1/2	7.863

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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