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	hartrees
Energy at 0K	-118.479914
Energy at 298.15K	-118.486032
HF Energy	-118.479914
Nuclear repulsion energy	75.628811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3055	25.44
2	A'	3100	2981	16.26
3	A'	3028	2912	47.05
4	A'	2956	2842	47.70
5	A'	1483	1426	4.66
6	A'	1471	1414	14.20
7	A'	1403	1349	4.80
8	A'	1176	1131	2.78
9	A'	1023	983	0.09
10	A'	893	859	2.13
11	A'	391	376	12.30
12	A'	351	338	12.87
13	A'	114	109	0.64
14	A"	3101	2982	24.74
15	A"	3028	2912	6.70
16	A"	2951	2838	26.99
17	A"	1470	1413	0.76
18	A"	1461	1404	1.07
19	A"	1406	1352	9.01
20	A"	1362	1310	1.44
21	A"	1156	1112	0.20
22	A"	940	904	1.10
23	A"	934	898	0.00
24	A"	114	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.533	0.000
C2	-0.010	-0.197	1.292
C3	-0.010	-0.197	-1.292
H4	0.197	1.596	0.000
H5	-0.759	-0.996	1.302
H6	-0.759	-0.996	-1.302
H7	0.957	-0.687	1.489
H8	-0.209	0.465	2.136
H9	0.957	-0.687	-1.489
H10	-0.209	0.465	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4834	1.4834	1.0833	2.1433	2.1433	2.1539	2.1466	2.1539	2.1466
C2	1.4834		2.5831	2.2195	1.0957	2.8153	1.1014	1.0911	2.9843	3.4966
C3	1.4834	2.5831		2.2195	2.8153	1.0957	2.9843	3.4966	1.1014	1.0911
H4	1.0833	2.2195	2.2195		3.0543	3.0543	2.8297	2.4514	2.8297	2.4514
H5	2.1433	1.0957	2.8153	3.0543		2.6036	1.7536	1.7696	3.2908	3.7756
H6	2.1433	2.8153	1.0957	3.0543	2.6036		3.2908	3.7756	1.7536	1.7696
H7	2.1539	1.1014	2.9843	2.8297	1.7536	3.2908		1.7615	2.9781	3.9783
H8	2.1466	1.0911	3.4966	2.4514	1.7696	3.7756	1.7615		3.9783	4.2724
H9	2.1539	2.9843	1.1014	2.8297	3.2908	1.7536	2.9781	3.9783		1.7615
H10	2.1466	3.4966	1.0911	2.4514	3.7756	1.7696	3.9783	4.2724	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.521	C1	C2	H7	112.026
C1	C2	H8	112.079	C1	C3	H6	111.521
C1	C3	H9	112.026	C1	C3	H10	112.079
C2	C1	C3	121.068	C2	C1	H4	118.872
C3	C1	H4	118.872	H5	C2	H7	105.914
H5	C2	H8	108.049	H6	C3	H9	105.914
H6	C3	H10	108.049	H7	C2	H8	106.919
H9	C3	H10	106.919

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.156
2	C	-0.245
3	C	-0.245
4	H	0.109
5	H	0.088
6	H	0.088
7	H	0.085
8	H	0.095
9	H	0.085
10	H	0.095

	x	y	z	Total
	0.149	-0.122	0.000	0.193
CHELPG
AIM
ESP

	x	y	z
x	4.776	0.008	0.000
y	0.008	5.520	0.000
z	0.000	0.000	6.520

<r²>	61.194
(<r²>)^1/2	7.823

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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