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	hartrees
Energy at 0K	-118.410756
Energy at 298.15K	-118.416915
HF Energy	-118.410756
Nuclear repulsion energy	75.453729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3073	24.65
2	A'	3136	2986	17.61
3	A'	3069	2922	44.61
4	A'	2998	2855	42.83
5	A'	1502	1431	5.64
6	A'	1487	1416	17.67
7	A'	1418	1351	4.59
8	A'	1182	1126	2.01
9	A'	1027	978	0.02
10	A'	904	861	1.91
11	A'	409	389	21.20
12	A'	350	334	10.67
13	A'	139	132	0.42
14	A"	3137	2987	22.43
15	A"	3070	2923	5.76
16	A"	2996	2853	27.80
17	A"	1490	1419	1.48
18	A"	1476	1405	2.14
19	A"	1429	1361	9.02
20	A"	1368	1302	0.91
21	A"	1164	1108	0.10
22	A"	937	893	0.98
23	A"	936	891	0.34
24	A"	109	104	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.546	0.000
C2	-0.012	-0.200	1.291
C3	-0.012	-0.200	-1.291
H4	0.271	1.594	0.000
H5	-0.779	-0.985	1.292
H6	-0.779	-0.985	-1.292
H7	0.950	-0.707	1.470
H8	-0.196	0.457	2.145
H9	0.950	-0.707	-1.470
H10	-0.196	0.457	-2.145

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4910	1.4910	1.0853	2.1455	2.1455	2.1584	2.1542	2.1584	2.1542
C2	1.4910		2.5815	2.2283	1.0973	2.8066	1.1026	1.0930	2.9674	3.5024
C3	1.4910	2.5815		2.2283	2.8066	1.0973	2.9674	3.5024	1.1026	1.0930
H4	1.0853	2.2283	2.2283		3.0698	3.0698	2.8141	2.4716	2.8141	2.4716
H5	2.1455	1.0973	2.8066	3.0698		2.5848	1.7606	1.7738	3.2709	3.7726
H6	2.1455	2.8066	1.0973	3.0698	2.5848		3.2709	3.7726	1.7606	1.7738
H7	2.1584	1.1026	2.9674	2.8141	1.7606	3.2709		1.7676	2.9400	3.9666
H8	2.1542	1.0930	3.5024	2.4716	1.7738	3.7726	1.7676		3.9666	4.2890
H9	2.1584	2.9674	1.1026	2.8141	3.2709	1.7606	2.9400	3.9666		1.7676
H10	2.1542	3.5024	1.0930	2.4716	3.7726	1.7738	3.9666	4.2890	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.056	C1	C2	H7	111.777
C1	C2	H8	112.030	C1	C3	H6	111.056
C1	C3	H9	111.777	C1	C3	H10	112.030
C2	C1	C3	119.920	C2	C1	H4	118.901
C3	C1	H4	118.901	H5	C2	H7	106.319
H5	C2	H8	108.155	H6	C3	H9	106.319
H6	C3	H10	108.155	H7	C2	H8	107.232
H9	C3	H10	107.232

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

using model chemistry: M06-2X/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	0.025
2	C	-0.571
3	C	-0.571
4	H	0.147
5	H	0.159
6	H	0.159
7	H	0.163
8	H	0.164
9	H	0.163
10	H	0.164

	x	y	z	Total
	0.238	-0.153	0.000	0.283
CHELPG
AIM
ESP

	x	y	z
x	4.866	-0.041	0.000
y	-0.041	5.407	0.000
z	0.000	0.000	5.982

<r²>	61.486
(<r²>)^1/2	7.841

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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