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	hartrees
Energy at 0K	-118.442497
Energy at 298.15K	-118.448531
HF Energy	-118.442497
Nuclear repulsion energy	75.114844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3084	29.03
2	A'	3006	2997	17.37
3	A'	2926	2917	54.82
4	A'	2850	2841	68.81
5	A'	1456	1451	3.60
6	A'	1441	1437	11.32
7	A'	1377	1373	3.55
8	A'	1149	1146	2.13
9	A'	1002	999	0.06
10	A'	858	855	1.90
11	A'	380	379	8.03
12	A'	344	343	14.24
13	A'	99	98	0.92
14	A"	3008	2999	33.51
15	A"	2924	2916	9.93
16	A"	2846	2837	25.35
17	A"	1441	1437	0.84
18	A"	1431	1427	0.26
19	A"	1366	1362	4.56
20	A"	1337	1333	4.98
21	A"	1113	1109	0.53
22	A"	925	922	0.81
23	A"	918	916	0.31
24	A"	113	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.197	1.302
C3	-0.009	-0.197	-1.302
H4	0.173	1.608	0.000
H5	-0.771	-0.993	1.322
H6	-0.771	-0.993	-1.322
H7	0.957	-0.705	1.497
H8	-0.193	0.471	2.152
H9	0.957	-0.705	-1.497
H10	-0.193	0.471	-2.152

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4937	1.4937	1.0882	2.1595	2.1595	2.1705	2.1605	2.1705	2.1605
C2	1.4937		2.6042	2.2330	1.1024	2.8461	1.1087	1.0966	3.0041	3.5227
C3	1.4937	2.6042		2.2330	2.8461	1.1024	3.0041	3.5227	1.1087	1.0966
H4	1.0882	2.2330	2.2330		3.0665	3.0665	2.8645	2.4607	2.8645	2.4607
H5	2.1595	1.1024	2.8461	3.0665		2.6438	1.7609	1.7798	3.3188	3.8137
H6	2.1595	2.8461	1.1024	3.0665	2.6438		3.3188	3.8137	1.7609	1.7798
H7	2.1705	1.1087	3.0041	2.8645	1.7609	3.3188		1.7709	2.9934	4.0022
H8	2.1605	1.0966	3.5227	2.4607	1.7798	3.8137	1.7709		4.0022	4.3033
H9	2.1705	3.0041	1.1087	2.8645	3.3188	1.7609	2.9934	4.0022		1.7709
H10	2.1605	3.5227	1.0966	2.4607	3.8137	1.7798	4.0022	4.3033	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.686	C1	C2	H7	112.185
C1	C2	H8	112.125	C1	C3	H6	111.686
C1	C3	H9	112.185	C1	C3	H10	112.125
C2	C1	C3	121.315	C2	C1	H4	118.892
C3	C1	H4	118.892	H5	C2	H7	105.573
H5	C2	H8	108.066	H6	C3	H9	105.573
H6	C3	H10	108.066	H7	C2	H8	106.839
H9	C3	H10	106.839

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

using model chemistry: BLYP/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	-0.118
2	C	-0.251
3	C	-0.251
4	H	0.097
5	H	0.087
6	H	0.087
7	H	0.084
8	H	0.091
9	H	0.084
10	H	0.091

	x	y	z	Total
	0.126	-0.111	0.000	0.167
CHELPG
AIM
ESP

	x	y	z
x	4.953	-0.002	0.000
y	-0.002	5.788	0.000
z	0.000	0.000	6.929

<r²>	62.245
(<r²>)^1/2	7.890

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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