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	hartrees
Energy at 0K	-118.480236
Energy at 298.15K	-118.486380
HF Energy	-118.480236
Nuclear repulsion energy	75.569938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3055	28.87
2	A'	3121	2986	18.98
3	A'	3053	2921	53.26
4	A'	2978	2849	49.11
5	A'	1494	1429	5.07
6	A'	1482	1417	17.32
7	A'	1411	1350	5.56
8	A'	1181	1130	3.08
9	A'	1028	984	0.21
10	A'	899	860	2.32
11	A'	398	381	15.17
12	A'	354	339	12.92
13	A'	122	117	0.48
14	A"	3122	2987	25.84
15	A"	3053	2921	6.63
16	A"	2973	2844	28.73
17	A"	1480	1416	0.99
18	A"	1471	1407	1.93
19	A"	1417	1356	10.40
20	A"	1366	1307	1.00
21	A"	1165	1114	0.14
22	A"	943	902	1.29
23	A"	938	897	0.07
24	A"	113	108	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.292
C3	-0.010	-0.197	-1.292
H4	0.218	1.594	0.000
H5	-0.754	-1.002	1.298
H6	-0.754	-1.002	-1.298
H7	0.960	-0.677	1.495
H8	-0.221	0.462	2.136
H9	0.960	-0.677	-1.495
H10	-0.221	0.462	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4853	1.4853	1.0842	2.1444	2.1444	2.1552	2.1480	2.1552	2.1480
C2	1.4853		2.5849	2.2210	1.0959	2.8124	1.1017	1.0917	2.9900	3.4982
C3	1.4853	2.5849		2.2210	2.8124	1.0959	2.9900	3.4982	1.1017	1.0917
H4	1.0842	2.2210	2.2210		3.0613	3.0613	2.8188	2.4573	2.8188	2.4573
H5	2.1444	1.0959	2.8124	3.0613		2.5953	1.7563	1.7701	3.2927	3.7713
H6	2.1444	2.8124	1.0959	3.0613	2.5953		3.2927	3.7713	1.7563	1.7701
H7	2.1552	1.1017	2.9900	2.8188	1.7563	3.2927		1.7626	2.9891	3.9848
H8	2.1480	1.0917	3.4982	2.4573	1.7701	3.7713	1.7626		3.9848	4.2729
H9	2.1552	2.9900	1.1017	2.8188	3.2927	1.7563	2.9891	3.9848		1.7626
H10	2.1480	3.4982	1.0917	2.4573	3.7713	1.7701	3.9848	4.2729	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.467	C1	C2	H7	111.976
C1	C2	H8	112.020	C1	C3	H6	111.467
C1	C3	H9	111.976	C1	C3	H10	112.020
C2	C1	C3	120.957	C2	C1	H4	118.796
C3	C1	H4	118.796	H5	C2	H7	106.102
H5	C2	H8	108.018	H6	C3	H9	106.102
H6	C3	H10	108.018	H7	C2	H8	106.940
H9	C3	H10	106.940

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

using model chemistry: mPW1PW91/6-311G**

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	-0.210
2	C	-0.331
3	C	-0.331
4	H	0.124
5	H	0.123
6	H	0.123
7	H	0.125
8	H	0.127
9	H	0.125
10	H	0.127

	x	y	z	Total
	0.172	-0.123	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	4.393	0.027	0.000
y	0.027	5.169	0.000
z	0.000	0.000	6.026

<r²>	61.234
(<r²>)^1/2	7.825

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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