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	hartrees
Energy at 0K	-117.625932
Energy at 298.15K	-117.632152
HF Energy	-117.540578
Nuclear repulsion energy	75.104289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3213	25.37
2	A'	3131	3131	16.29
3	A'	3076	3076	42.01
4	A'	3002	3002	37.47
5	A'	1583	1583	5.49
6	A'	1573	1573	14.95
7	A'	1488	1488	5.51
8	A'	1229	1229	6.08
9	A'	1090	1090	1.64
10	A'	871	871	1.40
11	A'	406	406	13.27
12	A'	354	354	17.66
13	A'	132	132	0.33
14	A"	3132	3132	24.05
15	A"	3074	3074	5.71
16	A"	2999	2999	15.52
17	A"	1571	1571	1.81
18	A"	1560	1560	0.60
19	A"	1472	1472	4.50
20	A"	1416	1416	8.59
21	A"	1138	1138	0.63
22	A"	1002	1002	1.15
23	A"	990	990	0.75
24	A"	128	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.549	0.000
C2	-0.012	-0.203	1.302
C3	-0.012	-0.203	-1.302
H4	0.259	1.598	0.000
H5	-0.767	-0.998	1.291
H6	-0.767	-0.998	-1.291
H7	0.960	-0.688	1.490
H8	-0.219	0.458	2.148
H9	0.960	-0.688	-1.490
H10	-0.219	0.458	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5031	1.5031	1.0838	2.1520	2.1520	2.1664	2.1598	2.1664	2.1598
C2	1.5031		2.6033	2.2387	1.0968	2.8154	1.1023	1.0935	2.9953	3.5184
C3	1.5031	2.6033		2.2387	2.8154	1.0968	2.9953	3.5184	1.1023	1.0935
H4	1.0838	2.2387	2.2387		3.0761	3.0761	2.8172	2.4784	2.8172	2.4784
H5	2.1520	1.0968	2.8154	3.0761		2.5826	1.7659	1.7761	3.2884	3.7748
H6	2.1520	2.8154	1.0968	3.0761	2.5826		3.2884	3.7748	1.7659	1.7761
H7	2.1664	1.1023	2.9953	2.8172	1.7659	3.2884		1.7708	2.9796	3.9920
H8	2.1598	1.0935	3.5184	2.4784	1.7761	3.7748	1.7708		3.9920	4.2959
H9	2.1664	2.9953	1.1023	2.8172	3.2884	1.7659	2.9796	3.9920		1.7708
H10	2.1598	3.5184	1.0935	2.4784	3.7748	1.7761	3.9920	4.2959	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.760	C1	C2	H7	111.579
C1	C2	H8	111.594	C1	C3	H6	110.760
C1	C3	H9	111.579	C1	C3	H10	111.594
C2	C1	C3	119.989	C2	C1	H4	118.960
C3	C1	H4	118.960	H5	C2	H7	106.838
H5	C2	H8	108.368	H6	C3	H9	106.838
H6	C3	H10	108.368	H7	C2	H8	107.501
H9	C3	H10	107.501

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

using model chemistry: B2PLYP/3-21G*

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	-0.157
2	C	-0.592
3	C	-0.592
4	H	0.179
5	H	0.193
6	H	0.193
7	H	0.193
8	H	0.195
9	H	0.193
10	H	0.195

	x	y	z	Total
	0.208	-0.131	0.000	0.246
CHELPG
AIM
ESP

	x	y	z
x	3.575	0.086	0.000
y	0.086	4.432	0.000
z	0.000	0.000	5.062

<r²>	61.793
(<r²>)^1/2	7.861

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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