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	hartrees
Energy at 0K	-117.094165
Energy at 298.15K	-117.100211
HF Energy	-117.094165
Nuclear repulsion energy	74.236903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3472	3.98
2	A'	3439	3439	2.82
3	A'	3418	3418	4.27
4	A'	3276	3276	1.38
5	A'	1693	1693	2.80
6	A'	1684	1684	5.86
7	A'	1585	1585	1.26
8	A'	1275	1275	8.26
9	A'	1133	1133	1.71
10	A'	932	932	0.66
11	A'	454	454	8.27
12	A'	359	359	2.89
13	A'	130	130	0.15
14	A"	3469	3469	0.59
15	A"	3418	3418	0.38
16	A"	3275	3275	3.44
17	A"	1690	1690	0.17
18	A"	1678	1678	0.06
19	A"	1572	1572	1.21
20	A"	1494	1494	20.48
21	A"	1219	1219	0.01
22	A"	1038	1038	0.06
23	A"	1012	1012	0.93
24	A"	108	108	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.548	0.000
C2	-0.016	-0.204	1.324
C3	-0.016	-0.204	-1.324
H4	0.363	1.581	0.000
H5	-0.707	-1.064	1.290
H6	-0.707	-1.064	-1.290
H7	0.990	-0.600	1.572
H8	-0.322	0.457	2.153
H9	0.990	-0.600	-1.572
H10	-0.322	0.457	-2.153

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5229	1.5229	1.1004	2.1766	2.1766	2.1910	2.1763	2.1910	2.1763
C2	1.5229		2.6486	2.2546	1.1032	2.8374	1.1088	1.1031	3.0916	3.5525
C3	1.5229	2.6486		2.2546	2.8374	1.1032	3.0916	3.5525	1.1088	1.1031
H4	1.1004	2.2546	2.2546		3.1307	3.1307	2.7604	2.5234	2.7604	2.5234
H5	2.1766	1.1032	2.8374	3.1307		2.5801	1.7813	1.7897	3.3595	3.7830
H6	2.1766	2.8374	1.1032	3.1307	2.5801		3.3595	3.7830	1.7813	1.7897
H7	2.1910	1.1088	3.0916	2.7604	1.7813	3.3595		1.7818	3.1444	4.0881
H8	2.1763	1.1031	3.5525	2.5234	1.7897	3.7830	1.7818		4.0881	4.3054
H9	2.1910	3.0916	1.1088	2.7604	3.3595	1.7813	3.1444	4.0881		1.7818
H10	2.1763	3.5525	1.1031	2.5234	3.7830	1.7897	4.0881	4.3054	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.948	C1	C2	H7	111.762
C1	C2	H8	110.933	C1	C3	H6	110.948
C1	C3	H9	111.762	C1	C3	H10	110.933
C2	C1	C3	120.828	C2	C1	H4	117.611
C3	C1	H4	117.611	H5	C2	H7	107.275
H5	C2	H8	108.418	H6	C3	H9	107.275
H6	C3	H10	108.418	H7	C2	H8	107.330
H9	C3	H10	107.330

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

using model chemistry: TPSSh/STO-3G

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	-0.042
2	C	-0.214
3	C	-0.214
4	H	0.052
5	H	0.069
6	H	0.069
7	H	0.069
8	H	0.071
9	H	0.069
10	H	0.071

	x	y	z	Total
	0.170	-0.136	0.000	0.218
CHELPG
AIM
ESP

	x	y	z
x	1.898	0.102	0.000
y	0.102	2.425	0.000
z	0.000	0.000	2.860

<r²>	62.152
(<r²>)^1/2	7.884

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

using model chemistry: TPSSh/STO-3G

States and conformations

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