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	hartrees
Energy at 0K	-118.336060
Energy at 298.15K	-118.342173
HF Energy	-118.336060
Nuclear repulsion energy	75.470780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3069	24.60
2	A'	3137	2997	15.71
3	A'	3063	2926	46.14
4	A'	2989	2855	44.48
5	A'	1493	1426	6.16
6	A'	1480	1414	19.74
7	A'	1413	1350	5.80
8	A'	1181	1128	2.80
9	A'	1024	979	0.12
10	A'	905	865	2.43
11	A'	392	374	14.05
12	A'	346	330	22.06
13	A'	118	113	1.43
14	A"	3139	2998	23.66
15	A"	3063	2926	5.94
16	A"	2985	2851	29.91
17	A"	1478	1412	1.38
18	A"	1470	1404	2.28
19	A"	1423	1359	11.61
20	A"	1365	1304	0.72
21	A"	1169	1116	0.19
22	A"	942	899	1.25
23	A"	936	894	0.05
24	A"	115	110	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.538	0.000
C2	-0.010	-0.198	1.292
C3	-0.010	-0.198	-1.292
H4	0.208	1.602	0.000
H5	-0.776	-0.986	1.305
H6	-0.776	-0.986	-1.305
H7	0.953	-0.706	1.478
H8	-0.192	0.465	2.143
H9	0.953	-0.706	-1.478
H10	-0.192	0.465	-2.143

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4869	1.4869	1.0869	2.1474	2.1474	2.1578	2.1522	2.1578	2.1522
C2	1.4869		2.5844	2.2269	1.0987	2.8204	1.1040	1.0941	2.9760	3.5036
C3	1.4869	2.5844		2.2269	2.8204	1.0987	2.9760	3.5036	1.1040	1.0941
H4	1.0869	2.2269	2.2269		3.0612	3.0612	2.8400	2.4592	2.8400	2.4592
H5	2.1474	1.0987	2.8204	3.0612		2.6108	1.7593	1.7741	3.2880	3.7867
H6	2.1474	2.8204	1.0987	3.0612	2.6108		3.2880	3.7867	1.7593	1.7741
H7	2.1578	1.1040	2.9760	2.8400	1.7593	3.2880		1.7674	2.9553	3.9739
H8	2.1522	1.0941	3.5036	2.4592	1.7741	3.7867	1.7674		3.9739	4.2866
H9	2.1578	2.9760	1.1040	2.8400	3.2880	1.7593	2.9553	3.9739		1.7674
H10	2.1522	3.5036	1.0941	2.4592	3.7867	1.7741	3.9739	4.2866	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.419	C1	C2	H7	111.933
C1	C2	H8	112.101	C1	C3	H6	111.419
C1	C3	H9	111.933	C1	C3	H10	112.101
C2	C1	C3	120.694	C2	C1	H4	118.992
C3	C1	H4	118.992	H5	C2	H7	106.017
H5	C2	H8	108.010	H6	C3	H9	106.017
H6	C3	H10	108.010	H7	C2	H8	107.040
H9	C3	H10	107.040

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

using model chemistry: PBE1PBE/6-31+G**

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	0.084
2	C	-0.637
3	C	-0.637
4	H	0.156
5	H	0.170
6	H	0.170
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173

	x	y	z	Total
	0.201	-0.163	0.000	0.259
CHELPG
AIM
ESP

	x	y	z
x	4.797	-0.063	0.000
y	-0.063	5.382	0.000
z	0.000	0.000	6.063

<r²>	61.455
(<r²>)^1/2	7.839

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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