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	hartrees
Energy at 0K	-118.478154
Energy at 298.15K	-118.484319
HF Energy	-118.478154
Nuclear repulsion energy	75.208035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3054	34.60
2	A'	3103	2979	23.38
3	A'	3044	2923	52.36
4	A'	2959	2841	55.90
5	A'	1522	1462	3.54
6	A'	1511	1451	11.15
7	A'	1443	1386	2.36
8	A'	1193	1145	3.19
9	A'	1049	1007	0.32
10	A'	890	855	1.65
11	A'	412	395	15.47
12	A'	361	347	8.02
13	A'	128	123	0.12
14	A"	3103	2980	29.07
15	A"	3042	2921	9.60
16	A"	2953	2836	26.71
17	A"	1511	1451	0.60
18	A"	1500	1441	0.90
19	A"	1436	1379	4.26
20	A"	1388	1333	5.84
21	A"	1158	1112	0.06
22	A"	955	918	1.63
23	A"	950	912	0.10
24	A"	116	112	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.535	0.000
C2	-0.012	-0.197	1.301
C3	-0.012	-0.197	-1.301
H4	0.246	1.591	0.000
H5	-0.734	-1.026	1.297
H6	-0.734	-1.026	-1.297
H7	0.972	-0.650	1.527
H8	-0.257	0.462	2.142
H9	0.972	-0.650	-1.527
H10	-0.257	0.462	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4928	1.4928	1.0878	2.1543	2.1543	2.1683	2.1570	2.1683	2.1570
C2	1.4928		2.6021	2.2269	1.0993	2.8214	1.1061	1.0960	3.0280	3.5139
C3	1.4928	2.6021		2.2269	2.8214	1.0993	3.0280	3.5139	1.1061	1.0960
H4	1.0878	2.2269	2.2269		3.0814	3.0814	2.8075	2.4731	2.8075	2.4731
H5	2.1543	1.0993	2.8214	3.0814		2.5948	1.7619	1.7762	3.3208	3.7776
H6	2.1543	2.8214	1.0993	3.0814	2.5948		3.3208	3.7776	1.7619	1.7762
H7	2.1683	1.1061	3.0280	2.8075	1.7619	3.3208		1.7672	3.0536	4.0253
H8	2.1570	1.0960	3.5139	2.4731	1.7762	3.7776	1.7672		4.0253	4.2836
H9	2.1683	3.0280	1.1061	2.8075	3.3208	1.7619	3.0536	4.0253		1.7672
H10	2.1570	3.5139	1.0960	2.4731	3.7776	1.7762	4.0253	4.2836	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.521	C1	C2	H7	112.237
C1	C2	H8	111.948	C1	C3	H6	111.521
C1	C3	H9	112.237	C1	C3	H10	111.948
C2	C1	C3	121.277	C2	C1	H4	118.451
C3	C1	H4	118.451	H5	C2	H7	106.051
H5	C2	H8	108.009	H6	C3	H9	106.051
H6	C3	H10	108.009	H7	C2	H8	106.742
H9	C3	H10	106.742

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

using model chemistry: B3LYP/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	-0.090
2	C	-0.465
3	C	-0.465
4	H	0.127
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.150
9	H	0.148
10	H	0.150

	x	y	z	Total
	0.173	-0.107	0.000	0.204
CHELPG
AIM
ESP

	x	y	z
x	3.917	0.063	0.000
y	0.063	4.776	0.000
z	0.000	0.000	5.554

<r²>	61.665
(<r²>)^1/2	7.853

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

using model chemistry: B3LYP/6-31G*

States and conformations

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