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	hartrees
Energy at 0K	-118.459584
Energy at 298.15K	-118.465749
HF Energy	-118.459584
Nuclear repulsion energy	75.508290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3058	26.35
2	A'	3131	2989	17.60
3	A'	3071	2932	42.12
4	A'	2989	2854	36.16
5	A'	1493	1425	4.13
6	A'	1483	1415	11.81
7	A'	1411	1347	3.37
8	A'	1180	1127	3.45
9	A'	1033	986	0.20
10	A'	898	857	1.80
11	A'	415	397	16.51
12	A'	362	345	5.66
13	A'	126	121	0.04
14	A"	3132	2990	19.77
15	A"	3071	2932	6.66
16	A"	2984	2849	28.13
17	A"	1482	1415	0.17
18	A"	1471	1404	1.21
19	A"	1414	1350	8.33
20	A"	1366	1305	2.36
21	A"	1168	1115	0.08
22	A"	940	897	1.51
23	A"	935	893	0.14
24	A"	112	107	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.533	0.000
C2	-0.012	-0.197	1.295
C3	-0.012	-0.197	-1.295
H4	0.242	1.588	0.000
H5	-0.720	-1.033	1.284
H6	-0.720	-1.033	-1.284
H7	0.974	-0.634	1.526
H8	-0.270	0.456	2.132
H9	0.974	-0.634	-1.526
H10	-0.270	0.456	-2.132

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4862	1.4862	1.0850	2.1454	2.1454	2.1587	2.1491	2.1587	2.1491
C2	1.4862		2.5896	2.2193	1.0961	2.8023	1.1023	1.0930	3.0193	3.4982
C3	1.4862	2.5896		2.2193	2.8023	1.0961	3.0193	3.4982	1.1023	1.0930
H4	1.0850	2.2193	2.2193		3.0729	3.0729	2.7928	2.4676	2.7928	2.4676
H5	2.1454	1.0961	2.8023	3.0729		2.5685	1.7568	1.7716	3.3050	3.7538
H6	2.1454	2.8023	1.0961	3.0729	2.5685		3.3050	3.7538	1.7568	1.7716
H7	2.1587	1.1023	3.0193	2.7928	1.7568	3.3050		1.7619	3.0511	4.0144
H8	2.1491	1.0930	3.4982	2.4676	1.7716	3.7538	1.7619		4.0144	4.2643
H9	2.1587	3.0193	1.1023	2.7928	3.3050	1.7568	3.0511	4.0144		1.7619
H10	2.1491	3.4982	1.0930	2.4676	3.7538	1.7716	4.0144	4.2643	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.469	C1	C2	H7	112.164
C1	C2	H8	111.975	C1	C3	H6	111.469
C1	C3	H9	112.164	C1	C3	H10	111.975
C2	C1	C3	121.202	C2	C1	H4	118.507
C3	C1	H4	118.507	H5	C2	H7	106.094
H5	C2	H8	108.052	H6	C3	H9	106.094
H6	C3	H10	108.052	H7	C2	H8	106.761
H9	C3	H10	106.761

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

using model chemistry: mPW1PW91/6-31G(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	-0.079
2	C	-0.458
3	C	-0.458
4	H	0.123
5	H	0.144
6	H	0.144
7	H	0.145
8	H	0.147
9	H	0.145
10	H	0.147

	x	y	z	Total
	0.168	-0.113	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	4.128	0.053	0.000
y	0.053	4.899	0.000
z	0.000	0.000	5.770

<r²>	61.091
(<r²>)^1/2	7.816

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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