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	hartrees
Energy at 0K	-118.340212
Energy at 298.15K	-118.346243
HF Energy	-118.340212
Nuclear repulsion energy	75.319524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3084	25.40
2	A'	3029	3008	14.30
3	A'	2946	2926	48.30
4	A'	2871	2851	54.25
5	A'	1438	1428	4.21
6	A'	1422	1413	13.90
7	A'	1356	1347	5.05
8	A'	1140	1132	2.46
9	A'	988	981	0.19
10	A'	876	870	2.38
11	A'	381	378	11.86
12	A'	346	344	11.87
13	A'	103	103	0.77
14	A"	3030	3009	25.42
15	A"	2946	2926	7.45
16	A"	2867	2847	27.74
17	A"	1423	1413	0.73
18	A"	1412	1403	0.98
19	A"	1359	1349	9.33
20	A"	1321	1312	1.05
21	A"	1131	1124	0.38
22	A"	910	904	1.04
23	A"	904	898	0.14
24	A"	109	109	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.196	1.294
C3	-0.009	-0.196	-1.294
H4	0.180	1.609	0.000
H5	-0.768	-0.998	1.307
H6	-0.768	-0.998	-1.307
H7	0.960	-0.701	1.490
H8	-0.199	0.468	2.148
H9	0.960	-0.701	-1.490
H10	-0.199	0.468	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4863	1.4863	1.0906	2.1531	2.1531	2.1650	2.1570	2.1650	2.1570
C2	1.4863		2.5877	2.2292	1.1040	2.8259	1.1102	1.0984	2.9905	3.5101
C3	1.4863	2.5877		2.2292	2.8259	1.1040	2.9905	3.5101	1.1102	1.0984
H4	1.0906	2.2292	2.2292		3.0669	3.0669	2.8576	2.4613	2.8576	2.4613
H5	2.1531	1.1040	2.8259	3.0669		2.6150	1.7628	1.7829	3.3014	3.7961
H6	2.1531	2.8259	1.1040	3.0669	2.6150		3.3014	3.7961	1.7628	1.7829
H7	2.1650	1.1102	2.9905	2.8576	1.7628	3.3014		1.7732	2.9797	3.9928
H8	2.1570	1.0984	3.5101	2.4613	1.7829	3.7961	1.7732		3.9928	4.2951
H9	2.1650	2.9905	1.1102	2.8576	3.3014	1.7628	2.9797	3.9928		1.7732
H10	2.1570	3.5101	1.0984	2.4613	3.7961	1.7829	3.9928	4.2951	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.599	C1	C2	H7	112.176
C1	C2	H8	112.269	C1	C3	H6	111.599
C1	C3	H9	112.176	C1	C3	H10	112.269
C2	C1	C3	121.046	C2	C1	H4	118.987
C3	C1	H4	118.987	H5	C2	H7	105.515
H5	C2	H8	108.097	H6	C3	H9	105.515
H6	C3	H10	108.097	H7	C2	H8	106.810
H9	C3	H10	106.810

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

using model chemistry: PBEPBEultrafine/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	-0.142
2	C	-0.261
3	C	-0.261
4	H	0.100
5	H	0.092
6	H	0.092
7	H	0.090
8	H	0.099
9	H	0.090
10	H	0.099

	x	y	z	Total
	0.137	-0.126	0.000	0.186
CHELPG
AIM
ESP

	x	y	z
x	4.951	-0.001	0.000
y	-0.001	5.779	0.000
z	0.000	0.000	6.923

<r²>	61.702
(<r²>)^1/2	7.855

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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