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	hartrees
Energy at 0K	-117.012876
Energy at 298.15K	-117.018854
HF Energy	-117.012876
Nuclear repulsion energy	74.093507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3392	7.69
2	A'	3365	3365	2.54
3	A'	3332	3332	7.86
4	A'	3188	3188	2.77
5	A'	1653	1653	3.22
6	A'	1641	1641	6.44
7	A'	1550	1550	1.50
8	A'	1251	1251	8.39
9	A'	1111	1111	2.21
10	A'	919	919	0.85
11	A'	436	436	7.31
12	A'	358	358	4.69
13	A'	125	125	0.12
14	A"	3388	3388	1.32
15	A"	3332	3332	0.53
16	A"	3186	3186	6.99
17	A"	1649	1649	0.25
18	A"	1636	1636	0.10
19	A"	1535	1535	1.14
20	A"	1463	1463	17.87
21	A"	1197	1197	0.00
22	A"	1022	1022	0.11
23	A"	1000	1000	1.12
24	A"	98	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.548	0.000
C2	-0.015	-0.204	1.324
C3	-0.015	-0.204	-1.324
H4	0.342	1.594	0.000
H5	-0.711	-1.067	1.290
H6	-0.711	-1.067	-1.290
H7	0.994	-0.608	1.573
H8	-0.319	0.458	2.159
H9	0.994	-0.608	-1.573
H10	-0.319	0.458	-2.159

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5230	1.5230	1.1046	2.1806	2.1806	2.1970	2.1822	2.1970	2.1822
C2	1.5230		2.6482	2.2612	1.1085	2.8389	1.1146	1.1079	3.0937	3.5585
C3	1.5230	2.6482		2.2612	2.8389	1.1085	3.0937	3.5585	1.1146	1.1079
H4	1.1046	2.2612	2.2612		3.1382	3.1382	2.7829	2.5276	2.7829	2.5276
H5	2.1806	1.1085	2.8389	3.1382		2.5794	1.7878	1.7979	3.3628	3.7908
H6	2.1806	2.8389	1.1085	3.1382	2.5794		3.3628	3.7908	1.7878	1.7979
H7	2.1970	1.1146	3.0937	2.7829	1.7878	3.3628		1.7894	3.1451	4.0967
H8	2.1822	1.1079	3.5585	2.5276	1.7979	3.7908	1.7894		4.0967	4.3182
H9	2.1970	3.0937	1.1146	2.7829	3.3628	1.7878	3.1451	4.0967		1.7894
H10	2.1822	3.5585	1.1079	2.5276	3.7908	1.7979	4.0967	4.3182	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.942	C1	C2	H7	111.880
C1	C2	H8	111.104	C1	C3	H6	110.942
C1	C3	H9	111.880	C1	C3	H10	111.104
C2	C1	C3	120.774	C2	C1	H4	117.884
C3	C1	H4	117.884	H5	C2	H7	107.064
H5	C2	H8	108.417	H6	C3	H9	107.064
H6	C3	H10	108.417	H7	C2	H8	107.242
H9	C3	H10	107.242

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

using model chemistry: B97D3/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	-0.045
2	C	-0.224
3	C	-0.224
4	H	0.055
5	H	0.073
6	H	0.073
7	H	0.072
8	H	0.074
9	H	0.072
10	H	0.074

	x	y	z	Total
	0.162	-0.140	0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	1.909	0.090	0.000
y	0.090	2.457	0.000
z	0.000	0.000	2.941

<r²>	62.245
(<r²>)^1/2	7.890

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

using model chemistry: B97D3/STO-3G

States and conformations

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