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	hartrees
Energy at 0K	-118.504341
Energy at 298.15K	-118.510450
HF Energy	-118.504341
Nuclear repulsion energy	75.351246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3055	37.87
2	A'	3083	2979	23.65
3	A'	3016	2915	63.56
4	A'	2940	2841	70.78
5	A'	1511	1460	5.14
6	A'	1499	1448	17.54
7	A'	1430	1382	4.49
8	A'	1186	1146	2.77
9	A'	1038	1003	0.13
10	A'	886	856	2.00
11	A'	394	381	12.03
12	A'	350	338	16.50
13	A'	117	113	0.68
14	A"	3084	2980	36.68
15	A"	3014	2913	9.85
16	A"	2935	2836	27.48
17	A"	1497	1447	1.68
18	A"	1487	1437	1.11
19	A"	1424	1376	7.87
20	A"	1378	1332	2.75
21	A"	1151	1112	0.21
22	A"	954	922	1.31
23	A"	947	915	0.01
24	A"	106	103	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.298
C3	-0.010	-0.197	-1.298
H4	0.214	1.597	0.000
H5	-0.761	-0.997	1.313
H6	-0.761	-0.997	-1.313
H7	0.957	-0.688	1.499
H8	-0.210	0.465	2.144
H9	0.957	-0.688	-1.499
H10	-0.210	0.465	-2.144

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4901	1.4901	1.0855	2.1531	2.1531	2.1633	2.1547	2.1633	2.1547
C2	1.4901		2.5954	2.2259	1.0975	2.8316	1.1036	1.0930	2.9997	3.5107
C3	1.4901	2.5954		2.2259	2.8316	1.0975	2.9997	3.5107	1.1036	1.0930
H4	1.0855	2.2259	2.2259		3.0671	3.0671	2.8326	2.4618	2.8326	2.4618
H5	2.1531	1.0975	2.8316	3.0671		2.6252	1.7559	1.7703	3.3095	3.7937
H6	2.1531	2.8316	1.0975	3.0671	2.6252		3.3095	3.7937	1.7559	1.7703
H7	2.1633	1.1036	2.9997	2.8326	1.7559	3.3095		1.7631	2.9976	3.9955
H8	2.1547	1.0930	3.5107	2.4618	1.7703	3.7937	1.7631		3.9955	4.2886
H9	2.1633	2.9997	1.1036	2.8326	3.3095	1.7559	2.9976	3.9955		1.7631
H10	2.1547	3.5107	1.0930	2.4618	3.7937	1.7703	3.9955	4.2886	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.732	C1	C2	H7	112.179
C1	C2	H8	112.140	C1	C3	H6	111.732
C1	C3	H9	112.179	C1	C3	H10	112.140
C2	C1	C3	121.119	C2	C1	H4	118.744
C3	C1	H4	118.744	H5	C2	H7	105.828
H5	C2	H8	107.832	H6	C3	H9	105.828
H6	C3	H10	107.832	H7	C2	H8	106.763
H9	C3	H10	106.763

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

using model chemistry: B3LYPultrafine/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	-0.191
2	C	-0.628
3	C	-0.628
4	H	0.196
5	H	0.207
6	H	0.207
7	H	0.206
8	H	0.212
9	H	0.206
10	H	0.212

	x	y	z	Total
	0.165	-0.092	0.000	0.189
CHELPG
AIM
ESP

	x	y	z
x	4.362	0.026	0.000
y	0.026	5.173	0.000
z	0.000	0.000	6.025

<r²>	61.807
(<r²>)^1/2	7.862

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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