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	hartrees
Energy at 0K	-118.460407
Energy at 298.15K	-118.466486
HF Energy	-118.460407
Nuclear repulsion energy	75.394861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3075	25.57
2	A'	3134	3003	16.08
3	A'	3055	2927	50.18
4	A'	2984	2859	47.42
5	A'	1467	1406	5.10
6	A'	1452	1392	14.59
7	A'	1388	1330	4.97
8	A'	1171	1123	2.29
9	A'	1005	963	0.02
10	A'	905	867	2.33
11	A'	385	369	6.95
12	A'	338	324	19.81
13	A'	110	106	1.68
14	A"	3135	3005	25.02
15	A"	3055	2928	4.96
16	A"	2979	2855	30.81
17	A"	1453	1393	0.09
18	A"	1442	1382	2.22
19	A"	1410	1352	9.63
20	A"	1348	1291	0.37
21	A"	1170	1121	0.06
22	A"	930	891	0.32
23	A"	925	887	0.47
24	A"	110	106	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.536	0.000
C2	-0.009	-0.198	1.293
C3	-0.009	-0.198	-1.293
H4	0.192	1.607	0.000
H5	-0.789	-0.976	1.315
H6	-0.789	-0.976	-1.315
H7	0.949	-0.722	1.470
H8	-0.173	0.473	2.145
H9	0.949	-0.722	-1.470
H10	-0.173	0.473	-2.145

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4867	1.4867	1.0898	2.1498	2.1498	2.1591	2.1525	2.1591	2.1525
C2	1.4867		2.5863	2.2292	1.1017	2.8310	1.1067	1.0966	2.9712	3.5070
C3	1.4867	2.5863		2.2292	2.8310	1.1017	2.9712	3.5070	1.1067	1.0966
H4	1.0898	2.2292	2.2292		3.0597	3.0597	2.8561	2.4541	2.8561	2.4541
H5	2.1498	1.1017	2.8310	3.0597		2.6297	1.7634	1.7795	3.2925	3.8013
H6	2.1498	2.8310	1.1017	3.0597	2.6297		3.2925	3.8013	1.7634	1.7795
H7	2.1591	1.1067	2.9712	2.8561	1.7634	3.2925		1.7728	2.9399	3.9695
H8	2.1525	1.0966	3.5070	2.4541	1.7795	3.8013	1.7728		3.9695	4.2906
H9	2.1591	2.9712	1.1067	2.8561	3.2925	1.7634	2.9399	3.9695		1.7728
H10	2.1525	3.5070	1.0966	2.4541	3.8013	1.7795	3.9695	4.2906	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.445	C1	C2	H7	111.883
C1	C2	H8	111.981	C1	C3	H6	111.445
C1	C3	H9	111.883	C1	C3	H10	111.981
C2	C1	C3	120.866	C2	C1	H4	119.008
C3	C1	H4	119.008	H5	C2	H7	105.975
H5	C2	H8	108.096	H6	C3	H9	105.975
H6	C3	H10	108.096	H7	C2	H8	107.152
H9	C3	H10	107.152

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.443
2	C	0.294
3	C	0.294
4	H	-0.500
5	H	-0.078
6	H	-0.078
7	H	-0.045
8	H	-0.143
9	H	-0.045
10	H	-0.143

	x	y	z	Total
	0.153	-0.130	0.000	0.201
CHELPG
AIM
ESP

	x	y	z
x	5.367	-0.061	0.000
y	-0.061	5.967	0.000
z	0.000	0.000	6.887

<r²>	61.518
(<r²>)^1/2	7.843

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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