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	hartrees
Energy at 0K	-117.755258
Energy at 298.15K	-117.761576
HF Energy	-117.755258
Nuclear repulsion energy	75.188763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3100	15.30
2	A'	3118	2989	10.00
3	A'	3049	2923	37.15
4	A'	3008	2884	18.48
5	A'	1568	1503	7.68
6	A'	1551	1487	18.38
7	A'	1470	1409	8.57
8	A'	1219	1169	6.98
9	A'	1076	1031	2.83
10	A'	885	848	1.64
11	A'	419	401	20.37
12	A'	361	346	10.71
13	A'	161	154	0.12
14	A"	3118	2989	16.95
15	A"	3048	2922	0.09
16	A"	3005	2881	15.68
17	A"	1555	1491	2.61
18	A"	1537	1473	1.17
19	A"	1453	1393	8.40
20	A"	1404	1346	6.43
21	A"	1148	1100	0.64
22	A"	989	948	0.02
23	A"	979	939	2.61
24	A"	145	139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.556	0.000
C2	-0.013	-0.204	1.295
C3	-0.013	-0.204	-1.295
H4	0.281	1.600	0.000
H5	-0.771	-0.997	1.277
H6	-0.771	-0.997	-1.277
H7	0.959	-0.695	1.474
H8	-0.215	0.449	2.149
H9	0.959	-0.695	-1.474
H10	-0.215	0.449	-2.149

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5019	1.5019	1.0846	2.1494	2.1494	2.1637	2.1614	2.1637	2.1614
C2	1.5019		2.5907	2.2404	1.0979	2.7969	1.1027	1.0940	2.9757	3.5118
C3	1.5019	2.5907		2.2404	2.7969	1.0979	2.9757	3.5118	1.1027	1.0940
H4	1.0846	2.2404	2.2404		3.0799	3.0799	2.8105	2.4881	2.8105	2.4881
H5	2.1494	1.0979	2.7969	3.0799		2.5544	1.7673	1.7781	3.2642	3.7605
H6	2.1494	2.7969	1.0979	3.0799	2.5544		3.2642	3.7605	1.7673	1.7781
H7	2.1637	1.1027	2.9757	2.8105	1.7673	3.2642		1.7725	2.9485	3.9769
H8	2.1614	1.0940	3.5118	2.4881	1.7781	3.7605	1.7725		3.9769	4.2985
H9	2.1637	2.9757	1.1027	2.8105	3.2642	1.7673	2.9485	3.9769		1.7725
H10	2.1614	3.5118	1.0940	2.4881	3.7605	1.7781	3.9769	4.2985	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.573	C1	C2	H7	111.420
C1	C2	H8	111.778	C1	C3	H6	110.573
C1	C3	H9	111.420	C1	C3	H10	111.778
C2	C1	C3	119.185	C2	C1	H4	119.158
C3	C1	H4	119.158	H5	C2	H7	106.853
H5	C2	H8	108.436	H6	C3	H9	106.853
H6	C3	H10	108.436	H7	C2	H8	107.585
H9	C3	H10	107.585

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

using model chemistry: M06-2X/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	-0.173
2	C	-0.617
3	C	-0.617
4	H	0.189
5	H	0.201
6	H	0.201
7	H	0.202
8	H	0.205
9	H	0.202
10	H	0.205

	x	y	z	Total
	0.225	-0.145	0.000	0.268
CHELPG
AIM
ESP

	x	y	z
x	3.593	0.100	0.000
y	0.100	4.421	0.000
z	0.000	0.000	5.059

<r²>	61.444
(<r²>)^1/2	7.839

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

using model chemistry: M06-2X/3-21G

States and conformations

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