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	hartrees
Energy at 0K	-118.489651
Energy at 298.15K	-118.495653
HF Energy	-118.489651
Nuclear repulsion energy	75.170119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3088	24.18
2	A'	3097	3005	16.29
3	A'	3007	2918	56.07
4	A'	2949	2861	56.74
5	A'	1462	1419	4.42
6	A'	1446	1403	13.03
7	A'	1386	1345	4.48
8	A'	1167	1133	1.92
9	A'	998	969	0.02
10	A'	890	864	2.07
11	A'	379	368	3.91
12	A'	332	322	21.20
13	A'	89	86	2.68
14	A"	3098	3006	29.57
15	A"	3007	2918	5.99
16	A"	2944	2857	27.25
17	A"	1446	1403	0.44
18	A"	1435	1393	0.89
19	A"	1401	1359	8.81
20	A"	1349	1309	0.91
21	A"	1152	1118	0.16
22	A"	932	904	0.15
23	A"	927	899	0.40
24	A"	99	97	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.537	0.000
C2	-0.007	-0.198	1.298
C3	-0.007	-0.198	-1.298
H4	0.149	1.617	0.000
H5	-0.811	-0.954	1.336
H6	-0.811	-0.954	-1.336
H7	0.938	-0.755	1.459
H8	-0.136	0.478	2.154
H9	0.938	-0.755	-1.459
H10	-0.136	0.478	-2.154

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4919	1.4919	1.0907	2.1576	2.1576	2.1656	2.1583	2.1656	2.1583
C2	1.4919		2.5963	2.2366	1.1044	2.8559	1.1088	1.0982	2.9670	3.5198
C3	1.4919	2.5963		2.2366	2.8559	1.1044	2.9670	3.5198	1.1088	1.0982
H4	1.0907	2.2366	2.2366		3.0521	3.0521	2.8937	2.4525	2.8937	2.4525
H5	2.1576	1.1044	2.8559	3.0521		2.6717	1.7650	1.7826	3.3028	3.8321
H6	2.1576	2.8559	1.1044	3.0521	2.6717		3.3028	3.8321	1.7650	1.7826
H7	2.1656	1.1088	2.9670	2.8937	1.7650	3.3028		1.7770	2.9170	3.9651
H8	2.1583	1.0982	3.5198	2.4525	1.7826	3.8321	1.7770		3.9651	4.3072
H9	2.1656	2.9670	1.1088	2.8937	3.3028	1.7650	2.9170	3.9651		1.7770
H10	2.1583	3.5198	1.0982	2.4525	3.8321	1.7826	3.9651	4.3072	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.538	C1	C2	H7	111.914
C1	C2	H8	111.980	C1	C3	H6	111.538
C1	C3	H9	111.914	C1	C3	H10	111.980
C2	C1	C3	120.954	C2	C1	H4	119.190
C3	C1	H4	119.190	H5	C2	H7	105.783
H5	C2	H8	108.054	H6	C3	H9	105.783
H6	C3	H10	108.054	H7	C2	H8	107.251
H9	C3	H10	107.251

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

using model chemistry: B3LYPultrafine/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	0.672
2	C	0.708
3	C	0.708
4	H	-0.669
5	H	-0.215
6	H	-0.215
7	H	-0.194
8	H	-0.300
9	H	-0.194
10	H	-0.300

	x	y	z	Total
	0.119	-0.121	0.000	0.170
CHELPG
AIM
ESP

	x	y	z
x	5.496	-0.058	0.000
y	-0.058	6.141	0.000
z	0.000	0.000	7.060

<r²>	62.060
(<r²>)^1/2	7.878

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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