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	hartrees
Energy at 0K	-118.304978
Energy at 298.15K	-118.311070
HF Energy	-118.304978
Nuclear repulsion energy	75.089263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3079	26.93
2	A'	3039	3007	16.90
3	A'	2974	2943	40.15
4	A'	2883	2853	42.19
5	A'	1440	1426	3.76
6	A'	1428	1413	10.33
7	A'	1357	1343	2.89
8	A'	1139	1127	3.21
9	A'	996	986	0.34
10	A'	875	866	1.86
11	A'	410	405	16.93
12	A'	357	353	4.03
13	A'	118	116	0.01
14	A"	3040	3008	19.78
15	A"	2974	2943	8.60
16	A"	2877	2847	30.49
17	A"	1429	1415	0.07
18	A"	1416	1402	1.02
19	A"	1358	1344	8.05
20	A"	1319	1306	2.68
21	A"	1139	1127	0.22
22	A"	906	897	1.96
23	A"	902	892	0.20
24	A"	115	114	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.533	0.000
C2	-0.011	-0.196	1.300
C3	-0.011	-0.196	-1.300
H4	0.227	1.600	0.000
H5	-0.705	-1.057	1.284
H6	-0.705	-1.057	-1.284
H7	0.987	-0.619	1.551
H8	-0.294	0.456	2.142
H9	0.987	-0.619	-1.551
H10	-0.294	0.456	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4902	1.4902	1.0942	2.1581	2.1581	2.1747	2.1624	2.1747	2.1624
C2	1.4902		2.5998	2.2304	1.1058	2.8104	1.1133	1.1022	3.0502	3.5149
C3	1.4902	2.5998		2.2304	2.8104	1.1058	3.0502	3.5149	1.1133	1.1022
H4	1.0942	2.2304	2.2304		3.0953	3.0953	2.8124	2.4844	2.8124	2.4844
H5	2.1581	1.1058	2.8104	3.0953		2.5679	1.7685	1.7875	3.3306	3.7681
H6	2.1581	2.8104	1.1058	3.0953	2.5679		3.3306	3.7681	1.7685	1.7875
H7	2.1747	1.1133	3.0502	2.8124	1.7685	3.3306		1.7740	3.1020	4.0546
H8	2.1624	1.1022	3.5149	2.4844	1.7875	3.7681	1.7740		4.0546	4.2850
H9	2.1747	3.0502	1.1133	2.8124	3.3306	1.7685	3.1020	4.0546		1.7740
H10	2.1624	3.5149	1.1022	2.4844	3.7681	1.7875	4.0546	4.2850	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.608	C1	C2	H7	112.489
C1	C2	H8	112.182	C1	C3	H6	111.608
C1	C3	H9	112.489	C1	C3	H10	112.182
C2	C1	C3	121.444	C2	C1	H4	118.508
C3	C1	H4	118.508	H5	C2	H7	105.677
H5	C2	H8	108.100	H6	C3	H9	105.677
H6	C3	H10	108.100	H7	C2	H8	106.398
H9	C3	H10	106.398

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.040
2	C	-0.422
3	C	-0.422
4	H	0.100
5	H	0.129
6	H	0.129
7	H	0.131
8	H	0.132
9	H	0.131
10	H	0.132

	x	y	z	Total
	0.161	-0.128	0.000	0.206
CHELPG
AIM
ESP

	x	y	z
x	4.231	0.039	0.000
y	0.039	5.078	0.000
z	0.000	0.000	6.143

<r²>	61.708
(<r²>)^1/2	7.855

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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