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	hartrees
Energy at 0K	-118.337062
Energy at 298.15K	-118.343058
HF Energy	-118.337062
Nuclear repulsion energy	75.335533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3106	22.27
2	A'	3029	3029	12.43
3	A'	2939	2939	45.70
4	A'	2873	2873	52.38
5	A'	1439	1439	5.81
6	A'	1422	1422	15.09
7	A'	1355	1355	5.15
8	A'	1139	1139	2.21
9	A'	982	982	0.05
10	A'	877	877	2.33
11	A'	373	373	8.14
12	A'	338	338	19.04
13	A'	93	93	1.82
14	A"	3030	3030	25.70
15	A"	2939	2939	7.12
16	A"	2868	2868	27.55
17	A"	1422	1422	1.16
18	A"	1412	1412	0.59
19	A"	1357	1357	9.74
20	A"	1319	1319	1.04
21	A"	1130	1130	0.43
22	A"	909	909	0.68
23	A"	903	903	0.14
24	A"	114	114	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.536	0.000
C2	-0.008	-0.197	1.293
C3	-0.008	-0.197	-1.293
H4	0.160	1.614	0.000
H5	-0.787	-0.979	1.317
H6	-0.787	-0.979	-1.317
H7	0.950	-0.728	1.471
H8	-0.169	0.470	2.151
H9	0.950	-0.728	-1.471
H10	-0.169	0.470	-2.151

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4862	1.4862	1.0907	2.1536	2.1536	2.1634	2.1576	2.1634	2.1576
C2	1.4862		2.5856	2.2312	1.1043	2.8338	1.1097	1.0980	2.9732	3.5109
C3	1.4862	2.5856		2.2312	2.8338	1.1043	2.9732	3.5109	1.1097	1.0980
H4	1.0907	2.2312	2.2312		3.0586	3.0586	2.8763	2.4581	2.8763	2.4581
H5	2.1536	1.1043	2.8338	3.0586		2.6342	1.7619	1.7820	3.2948	3.8086
H6	2.1536	2.8338	1.1043	3.0586	2.6342		3.2948	3.8086	1.7619	1.7820
H7	2.1634	1.1097	2.9732	2.8763	1.7619	3.2948		1.7737	2.9427	3.9753
H8	2.1576	1.0980	3.5109	2.4581	1.7820	3.8086	1.7737		3.9753	4.3011
H9	2.1634	2.9732	1.1097	2.8763	3.2948	1.7619	2.9427	3.9753		1.7737
H10	2.1576	3.5109	1.0980	2.4581	3.8086	1.7820	3.9753	4.3011	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.626	C1	C2	H7	112.087
C1	C2	H8	112.348	C1	C3	H6	111.626
C1	C3	H9	112.087	C1	C3	H10	112.348
C2	C1	C3	120.888	C2	C1	H4	119.170
C3	C1	H4	119.170	H5	C2	H7	105.457
H5	C2	H8	108.028	H6	C3	H9	105.457
H6	C3	H10	108.028	H7	C2	H8	106.914
H9	C3	H10	106.914

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.240
2	C	-0.301
3	C	-0.301
4	H	0.109
5	H	0.126
6	H	0.126
7	H	0.129
8	H	0.112
9	H	0.129
10	H	0.112

	x	y	z	Total
	0.140	-0.160	0.000	0.213
CHELPG
AIM
ESP

	x	y	z
x	5.503	-0.073	0.000
y	-0.073	6.101	0.000
z	0.000	0.000	7.193

<r²>	61.751
(<r²>)^1/2	7.858

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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