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	hartrees
Energy at 0K	-117.747169
Energy at 298.15K	-117.753273
HF Energy	-117.747169
Nuclear repulsion energy	74.610711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3080	30.77
2	A'	3017	2998	17.70
3	A'	2956	2937	46.22
4	A'	2866	2848	55.68
5	A'	1525	1515	4.75
6	A'	1513	1503	12.95
7	A'	1429	1420	4.33
8	A'	1178	1171	6.25
9	A'	1043	1036	2.22
10	A'	842	836	1.53
11	A'	391	389	12.03
12	A'	349	346	17.83
13	A'	117	116	0.24
14	A"	3018	2998	29.37
15	A"	2954	2934	9.17
16	A"	2860	2842	20.09
17	A"	1512	1502	1.41
18	A"	1500	1490	0.49
19	A"	1412	1402	1.63
20	A"	1359	1350	9.16
21	A"	1099	1092	0.97
22	A"	959	953	2.12
23	A"	951	945	0.12
24	A"	119	118	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.545	0.000
C2	-0.011	-0.202	1.310
C3	-0.011	-0.202	-1.310
H4	0.231	1.611	0.000
H5	-0.749	-1.027	1.298
H6	-0.749	-1.027	-1.298
H7	0.978	-0.668	1.523
H8	-0.246	0.463	2.159
H9	0.978	-0.668	-1.523
H10	-0.246	0.463	-2.159

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5082	1.5082	1.0933	2.1679	2.1679	2.1839	2.1732	2.1839	2.1732
C2	1.5082		2.6210	2.2499	1.1069	2.8338	1.1143	1.1030	3.0373	3.5402
C3	1.5082	2.6210		2.2499	2.8338	1.1069	3.0373	3.5402	1.1143	1.1030
H4	1.0933	2.2499	2.2499		3.0990	3.0990	2.8413	2.4913	2.8413	2.4913
H5	2.1679	1.1069	2.8338	3.0990		2.5964	1.7782	1.7924	3.3273	3.7978
H6	2.1679	2.8338	1.1069	3.0990	2.5964		3.3273	3.7978	1.7782	1.7924
H7	2.1839	1.1143	3.0373	2.8413	1.7782	3.3273		1.7839	3.0460	4.0415
H8	2.1732	1.1030	3.5402	2.4913	1.7924	3.7978	1.7839		4.0415	4.3177
H9	2.1839	3.0373	1.1143	2.8413	3.3273	1.7782	3.0460	4.0415		1.7839
H10	2.1732	3.5402	1.1030	2.4913	3.7978	1.7924	4.0415	4.3177	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.063	C1	C2	H7	111.891
C1	C2	H8	111.721	C1	C3	H6	111.063
C1	C3	H9	111.891	C1	C3	H10	111.721
C2	C1	C3	120.660	C2	C1	H4	118.866
C3	C1	H4	118.866	H5	C2	H7	106.374
H5	C2	H8	108.404	H6	C3	H9	106.374
H6	C3	H10	108.404	H7	C2	H8	107.134
H9	C3	H10	107.134

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

using model chemistry: BLYP/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	-0.127
2	C	-0.561
3	C	-0.561
4	H	0.158
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182

	x	y	z	Total
	0.189	-0.148	0.000	0.240
CHELPG
AIM
ESP

	x	y	z
x	3.671	0.058	0.000
y	0.058	4.615	0.000
z	0.000	0.000	5.488

<r²>	62.392
(<r²>)^1/2	7.899

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

using model chemistry: BLYP/3-21G*

States and conformations

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