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	hartrees
Energy at 0K	-118.400929
Energy at 298.15K	-118.407013
HF Energy	-118.400929
Nuclear repulsion energy	74.850828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3074	32.57
2	A'	3009	2992	22.39
3	A'	2950	2933	46.33
4	A'	2854	2838	58.05
5	A'	1453	1445	2.66
6	A'	1442	1434	7.44
7	A'	1374	1367	1.51
8	A'	1146	1139	2.69
9	A'	1007	1002	0.09
10	A'	857	852	1.36
11	A'	407	404	14.46
12	A'	358	356	4.20
13	A'	116	116	0.04
14	A"	3009	2993	27.26
15	A"	2948	2932	11.94
16	A"	2848	2832	28.78
17	A"	1442	1434	0.15
18	A"	1431	1423	0.35
19	A"	1361	1353	2.64
20	A"	1333	1326	8.22
21	A"	1120	1113	0.29
22	A"	917	912	1.82
23	A"	913	908	0.14
24	A"	110	109	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.533	0.000
C2	-0.011	-0.197	1.308
C3	-0.011	-0.197	-1.308
H4	0.224	1.601	0.000
H5	-0.708	-1.055	1.297
H6	-0.708	-1.055	-1.297
H7	0.987	-0.623	1.558
H8	-0.289	0.459	2.148
H9	0.987	-0.623	-1.558
H10	-0.289	0.459	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4978	1.4978	1.0931	2.1655	2.1655	2.1815	2.1676	2.1815	2.1676
C2	1.4978		2.6155	2.2354	1.1053	2.8296	1.1133	1.1018	3.0640	3.5289
C3	1.4978	2.6155		2.2354	2.8296	1.1053	3.0640	3.5289	1.1133	1.1018
H4	1.0931	2.2354	2.2354		3.0987	3.0987	2.8200	2.4865	2.8200	2.4865
H5	2.1655	1.1053	2.8296	3.0987		2.5941	1.7683	1.7865	3.3479	3.7866
H6	2.1655	2.8296	1.1053	3.0987	2.5941		3.3479	3.7866	1.7683	1.7865
H7	2.1815	1.1133	3.0640	2.8200	1.7683	3.3479		1.7737	3.1154	4.0661
H8	2.1676	1.1018	3.5289	2.4865	1.7865	3.7866	1.7737		4.0661	4.2970
H9	2.1815	3.0640	1.1133	2.8200	3.3479	1.7683	3.1154	4.0661		1.7737
H10	2.1676	3.5289	1.1018	2.4865	3.7866	1.7865	4.0661	4.2970	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.705	C1	C2	H7	112.492
C1	C2	H8	112.088	C1	C3	H6	111.705
C1	C3	H9	112.492	C1	C3	H10	112.088
C2	C1	C3	121.645	C2	C1	H4	118.431
C3	C1	H4	118.431	H5	C2	H7	105.695
H5	C2	H8	108.081	H6	C3	H9	105.695
H6	C3	H10	108.081	H7	C2	H8	106.395
H9	C3	H10	106.395

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.007
2	C	-0.351
3	C	-0.351
4	H	0.070
5	H	0.103
6	H	0.103
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.105

	x	y	z	Total
	0.148	-0.114	0.000	0.186
CHELPG
AIM
ESP

	x	y	z
x	4.221	0.038	0.000
y	0.038	5.080	0.000
z	0.000	0.000	6.138

<r²>	62.234
(<r²>)^1/2	7.889

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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