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	hartrees
Energy at 0K	-118.322364
Energy at 298.15K	-118.328545
HF Energy	-118.322364
Nuclear repulsion energy	75.432713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3062	28.83
2	A'	3140	2993	18.46
3	A'	3077	2933	47.36
4	A'	2996	2856	41.41
5	A'	1521	1450	4.53
6	A'	1508	1438	14.97
7	A'	1439	1371	4.15
8	A'	1195	1139	3.75
9	A'	1045	996	0.66
10	A'	908	866	2.12
11	A'	410	391	16.78
12	A'	359	342	9.84
13	A'	129	123	0.16
14	A"	3141	2994	22.92
15	A"	3077	2932	6.56
16	A"	2991	2851	27.53
17	A"	1509	1438	0.66
18	A"	1497	1427	1.72
19	A"	1442	1374	8.65
20	A"	1386	1321	2.20
21	A"	1178	1123	0.03
22	A"	952	908	1.47
23	A"	947	903	0.41
24	A"	117	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.535	0.000
C2	-0.012	-0.197	1.294
C3	-0.012	-0.197	-1.294
H4	0.246	1.592	0.000
H5	-0.742	-1.018	1.291
H6	-0.742	-1.018	-1.291
H7	0.968	-0.659	1.511
H8	-0.246	0.460	2.138
H9	0.968	-0.659	-1.511
H10	-0.246	0.460	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4870	1.4870	1.0873	2.1476	2.1476	2.1611	2.1521	2.1611	2.1521
C2	1.4870		2.5882	2.2229	1.0987	2.8084	1.1047	1.0953	3.0070	3.5023
C3	1.4870	2.5882		2.2229	2.8084	1.0987	3.0070	3.5023	1.1047	1.0953
H4	1.0873	2.2229	2.2229		3.0745	3.0745	2.8057	2.4684	2.8057	2.4684
H5	2.1476	1.0987	2.8084	3.0745		2.5810	1.7611	1.7748	3.3017	3.7665
H6	2.1476	2.8084	1.0987	3.0745	2.5810		3.3017	3.7665	1.7611	1.7748
H7	2.1611	1.1047	3.0070	2.8057	1.7611	3.3017		1.7667	3.0221	4.0054
H8	2.1521	1.0953	3.5023	2.4684	1.7748	3.7665	1.7667		4.0054	4.2759
H9	2.1611	3.0070	1.1047	2.8057	3.3017	1.7611	3.0221	4.0054		1.7667
H10	2.1521	3.5023	1.0953	2.4684	3.7665	1.7748	4.0054	4.2759	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.422	C1	C2	H7	112.146
C1	C2	H8	112.007	C1	C3	H6	111.422
C1	C3	H9	112.146	C1	C3	H10	112.007
C2	C1	C3	120.973	C2	C1	H4	118.594
C3	C1	H4	118.594	H5	C2	H7	106.112
H5	C2	H8	107.988	H6	C3	H9	106.112
H6	C3	H10	107.988	H7	C2	H8	106.842
H9	C3	H10	106.842

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

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

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	-0.123
2	C	-0.549
3	C	-0.549
4	H	0.160
5	H	0.175
6	H	0.175
7	H	0.176
8	H	0.179
9	H	0.176
10	H	0.179

	x	y	z	Total
	0.184	-0.114	0.000	0.216
CHELPG
AIM
ESP

	x	y	z
x	3.916	0.065	0.000
y	0.065	4.755	0.000
z	0.000	0.000	5.499

<r²>	61.205
(<r²>)^1/2	7.823

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

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

States and conformations

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