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	hartrees
Energy at 0K	-117.846639
Energy at 298.15K	-117.852631
HF Energy	-117.846639
Nuclear repulsion energy	76.084486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3082	12.37
2	A'	3045	3012	6.09
3	A'	2927	2895	38.73
4	A'	2863	2831	40.89
5	A'	1414	1398	4.37
6	A'	1387	1372	20.70
7	A'	1328	1314	10.78
8	A'	1138	1125	2.12
9	A'	968	958	0.61
10	A'	909	899	3.83
11	A'	373	369	10.99
12	A'	346	342	15.84
13	A'	81	80	2.08
14	A"	3047	3014	15.19
15	A"	2931	2899	4.45
16	A"	2859	2828	21.91
17	A"	1391	1376	0.03
18	A"	1388	1373	8.72
19	A"	1357	1342	6.92
20	A"	1297	1283	1.24
21	A"	1149	1137	0.41
22	A"	896	887	0.77
23	A"	889	880	0.22
24	A"	120	119	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.536	0.000
C2	-0.007	-0.193	1.268
C3	-0.007	-0.193	-1.268
H4	0.126	1.619	0.000
H5	-0.792	-0.973	1.289
H6	-0.792	-0.973	-1.289
H7	0.944	-0.745	1.435
H8	-0.152	0.461	2.138
H9	0.944	-0.745	-1.435
H10	-0.152	0.461	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4626	1.4626	1.0911	2.1338	2.1338	2.1454	2.1440	2.1454	2.1440
C2	1.4626		2.5362	2.2154	1.1066	2.7860	1.1118	1.0979	2.9180	3.4712
C3	1.4626	2.5362		2.2154	2.7860	1.1066	2.9180	3.4712	1.1118	1.0979
H4	1.0911	2.2154	2.2154		3.0366	3.0366	2.8833	2.4470	2.8833	2.4470
H5	2.1338	1.1066	2.7860	3.0366		2.5775	1.7564	1.7851	3.2377	3.7692
H6	2.1338	2.7860	1.1066	3.0366	2.5775		3.2377	3.7692	1.7564	1.7851
H7	2.1454	1.1118	2.9180	2.8833	1.7564	3.2377		1.7746	2.8700	3.9269
H8	2.1440	1.0979	3.4712	2.4470	1.7851	3.7692	1.7746		3.9269	4.2756
H9	2.1454	2.9180	1.1118	2.8833	3.2377	1.7564	2.8700	3.9269		1.7746
H10	2.1440	3.4712	1.0979	2.4470	3.7692	1.7851	3.9269	4.2756	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.557	C1	C2	H7	112.176
C1	C2	H8	112.947	C1	C3	H6	111.557
C1	C3	H9	112.176	C1	C3	H10	112.947
C2	C1	C3	120.227	C2	C1	H4	119.640
C3	C1	H4	119.640	H5	C2	H7	104.698
H5	C2	H8	108.140	H6	C3	H9	104.698
H6	C3	H10	108.140	H7	C2	H8	106.854
H9	C3	H10	106.854

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

using model chemistry: LSDA/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	-0.179
2	C	-0.314
3	C	-0.314
4	H	0.131
5	H	0.110
6	H	0.110
7	H	0.111
8	H	0.118
9	H	0.111
10	H	0.118

	x	y	z	Total
	0.117	-0.170	0.000	0.206
CHELPG
AIM
ESP

	x	y	z
x	5.024	-0.016	0.000
y	-0.016	5.897	0.000
z	0.000	0.000	7.014

<r²>	60.393
(<r²>)^1/2	7.771

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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