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	hartrees
Energy at 0K	-118.480881
Energy at 298.15K	-118.486980
HF Energy	-118.480881
Nuclear repulsion energy	75.641542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3068	23.39
2	A'	3100	2992	14.63
3	A'	3025	2919	44.89
4	A'	2956	2853	49.21
5	A'	1483	1431	5.43
6	A'	1469	1418	14.51
7	A'	1402	1353	4.56
8	A'	1176	1135	2.49
9	A'	1020	985	0.02
10	A'	894	862	2.12
11	A'	385	372	10.88
12	A'	347	335	16.26
13	A'	108	104	1.09
14	A"	3101	2993	24.42
15	A"	3025	2919	6.37
16	A"	2952	2849	27.80
17	A"	1468	1417	0.87
18	A"	1459	1408	0.86
19	A"	1406	1357	9.02
20	A"	1360	1313	1.40
21	A"	1155	1115	0.18
22	A"	941	908	0.88
23	A"	934	902	0.01
24	A"	115	111	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.534	0.000
C2	-0.009	-0.197	1.291
C3	-0.009	-0.197	-1.291
H4	0.183	1.600	0.000
H5	-0.772	-0.983	1.308
H6	-0.772	-0.983	-1.308
H7	0.951	-0.704	1.477
H8	-0.189	0.467	2.138
H9	0.951	-0.704	-1.477
H10	-0.189	0.467	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4833	1.4833	1.0831	2.1432	2.1432	2.1527	2.1465	2.1527	2.1465
C2	1.4833		2.5820	2.2204	1.0958	2.8202	1.1011	1.0908	2.9735	3.4971
C3	1.4833	2.5820		2.2204	2.8202	1.0958	2.9735	3.4971	1.1011	1.0908
H4	1.0831	2.2204	2.2204		3.0486	3.0486	2.8417	2.4480	2.8417	2.4480
H5	2.1432	1.0958	2.8202	3.0486		2.6154	1.7532	1.7696	3.2865	3.7834
H6	2.1432	2.8202	1.0958	3.0486	2.6154		3.2865	3.7834	1.7532	1.7696
H7	2.1527	1.1011	2.9735	2.8417	1.7532	3.2865		1.7621	2.9547	3.9672
H8	2.1465	1.0908	3.4971	2.4480	1.7696	3.7834	1.7621		3.9672	4.2758
H9	2.1527	2.9735	1.1011	2.8417	3.2865	1.7532	2.9547	3.9672		1.7621
H10	2.1465	3.4971	1.0908	2.4480	3.7834	1.7696	3.9672	4.2758	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.515	C1	C2	H7	111.961
C1	C2	H8	112.099	C1	C3	H6	111.515
C1	C3	H9	111.961	C1	C3	H10	112.099
C2	C1	C3	120.999	C2	C1	H4	118.986
C3	C1	H4	118.986	H5	C2	H7	105.881
H5	C2	H8	108.049	H6	C3	H9	105.881
H6	C3	H10	108.049	H7	C2	H8	107.006
H9	C3	H10	107.006

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.415
2	C	-0.598
3	C	-0.598
4	H	0.340
5	H	0.223
6	H	0.223
7	H	0.216
8	H	0.196
9	H	0.216
10	H	0.196

	x	y	z	Total
	0.149	-0.138	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	5.369	-0.061	0.000
y	-0.061	5.965	0.000
z	0.000	0.000	6.928

<r²>	61.227
(<r²>)^1/2	7.825

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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