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	hartrees
Energy at 0K	-118.493539
Energy at 298.15K	-118.499638
HF Energy	-118.493539
Nuclear repulsion energy	75.239040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3067	29.16
2	A'	3100	2989	19.00
3	A'	3026	2918	53.07
4	A'	2953	2847	58.36
5	A'	1495	1442	5.58
6	A'	1483	1430	16.75
7	A'	1417	1366	3.95
8	A'	1179	1137	2.43
9	A'	1027	990	0.03
10	A'	886	855	2.01
11	A'	389	375	12.46
12	A'	345	332	21.95
13	A'	115	111	1.50
14	A"	3101	2990	31.26
15	A"	3025	2917	8.97
16	A"	2948	2843	28.55
17	A"	1481	1428	1.77
18	A"	1473	1420	0.93
19	A"	1416	1365	7.68
20	A"	1368	1319	3.18
21	A"	1149	1107	0.36
22	A"	945	911	1.13
23	A"	939	905	0.01
24	A"	115	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.537	0.000
C2	-0.010	-0.198	1.299
C3	-0.010	-0.198	-1.299
H4	0.203	1.604	0.000
H5	-0.776	-0.987	1.316
H6	-0.776	-0.987	-1.316
H7	0.954	-0.706	1.487
H8	-0.191	0.468	2.149
H9	0.954	-0.706	-1.487
H10	-0.191	0.468	-2.149

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4930	1.4930	1.0871	2.1544	2.1544	2.1648	2.1573	2.1648	2.1573
C2	1.4930		2.5984	2.2315	1.0995	2.8367	1.1052	1.0947	2.9916	3.5162
C3	1.4930	2.5984		2.2315	2.8367	1.0995	2.9916	3.5162	1.1052	1.0947
H4	1.0871	2.2315	2.2315		3.0658	3.0658	2.8479	2.4619	2.8479	2.4619
H5	2.1544	1.0995	2.8367	3.0658		2.6315	1.7602	1.7754	3.3054	3.8026
H6	2.1544	2.8367	1.0995	3.0658	2.6315		3.3054	3.8026	1.7602	1.7754
H7	2.1648	1.1052	2.9916	2.8479	1.7602	3.3054		1.7684	2.9743	3.9885
H8	2.1573	1.0947	3.5162	2.4619	1.7754	3.8026	1.7684		3.9885	4.2971
H9	2.1648	2.9916	1.1052	2.8479	3.3054	1.7602	2.9743	3.9885		1.7684
H10	2.1573	3.5162	1.0947	2.4619	3.8026	1.7754	3.9885	4.2971	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.502	C1	C2	H7	111.994
C1	C2	H8	112.034	C1	C3	H6	111.502
C1	C3	H9	111.994	C1	C3	H10	112.034
C2	C1	C3	120.957	C2	C1	H4	118.896
C3	C1	H4	118.896	H5	C2	H7	105.959
H5	C2	H8	108.026	H6	C3	H9	105.959
H6	C3	H10	108.026	H7	C2	H8	107.001
H9	C3	H10	107.001

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

using model chemistry: B3LYP/6-31+G**

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	0.098
2	C	-0.566
3	C	-0.566
4	H	0.131
5	H	0.148
6	H	0.148
7	H	0.152
8	H	0.151
9	H	0.152
10	H	0.151

	x	y	z	Total
	0.195	-0.163	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	4.890	-0.074	0.000
y	-0.074	5.476	0.000
z	0.000	0.000	6.190

<r²>	62.001
(<r²>)^1/2	7.874

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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