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	hartrees
Energy at 0K	-118.326411
Energy at 298.15K	-118.332611
HF Energy	-118.191057
Nuclear repulsion energy	75.120324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3059	29.03
2	A'	3132	2999	17.90
3	A'	3069	2939	46.43
4	A'	2983	2857	44.35
5	A'	1478	1416	3.50
6	A'	1469	1407	12.22
7	A'	1405	1345	3.19
8	A'	1180	1130	2.48
9	A'	1032	988	0.10
10	A'	899	861	1.80
11	A'	416	399	15.20
12	A'	360	345	6.17
13	A'	140	134	0.09
14	A"	3133	3001	22.71
15	A"	3069	2939	7.46
16	A"	2979	2853	27.53
17	A"	1469	1407	0.04
18	A"	1459	1397	1.76
19	A"	1414	1354	6.62
20	A"	1360	1303	3.35
21	A"	1162	1113	0.08
22	A"	936	896	0.77
23	A"	935	895	0.57
24	A"	118	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.540	0.000
C2	-0.013	-0.199	1.298
C3	-0.013	-0.199	-1.298
H4	0.277	1.595	0.000
H5	-0.752	-1.019	1.294
H6	-0.752	-1.019	-1.294
H7	0.971	-0.669	1.506
H8	-0.238	0.462	2.149
H9	0.971	-0.669	-1.506
H10	-0.238	0.462	-2.149

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4933	1.4933	1.0938	2.1570	2.1570	2.1676	2.1620	2.1676	2.1620
C2	1.4933		2.5956	2.2325	1.1041	2.8175	1.1107	1.1006	3.0084	3.5165
C3	1.4933	2.5956		2.2325	2.8175	1.1041	3.0084	3.5165	1.1107	1.1006
H4	1.0938	2.2325	2.2325		3.0931	3.0931	2.8059	2.4832	2.8059	2.4832
H5	2.1570	1.1041	2.8175	3.0931		2.5887	1.7706	1.7856	3.3063	3.7833
H6	2.1570	2.8175	1.1041	3.0931	2.5887		3.3063	3.7833	1.7706	1.7856
H7	2.1676	1.1107	3.0084	2.8059	1.7706	3.3063		1.7763	3.0116	4.0122
H8	2.1620	1.1006	3.5165	2.4832	1.7856	3.7833	1.7763		4.0122	4.2977
H9	2.1676	3.0084	1.1107	2.8059	3.3063	1.7706	3.0116	4.0122		1.7763
H10	2.1620	3.5165	1.1006	2.4832	3.7833	1.7856	4.0122	4.2977	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.413	C1	C2	H7	111.859
C1	C2	H8	112.033	C1	C3	H6	111.413
C1	C3	H9	111.859	C1	C3	H10	112.033
C2	C1	C3	120.704	C2	C1	H4	118.482
C3	C1	H4	118.482	H5	C2	H7	106.161
H5	C2	H8	108.174	H6	C3	H9	106.161
H6	C3	H10	108.174	H7	C2	H8	106.893
H9	C3	H10	106.893

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.172
2	C	-0.015
3	C	-0.015
4	H	0.012
5	H	0.029
6	H	0.029
7	H	0.034
8	H	0.032
9	H	0.034
10	H	0.032

	x	y	z	Total
	0.189	-0.129	0.000	0.229
CHELPG
AIM
ESP

	x	y	z
x	4.200	0.083	0.000
y	0.083	5.047	0.000
z	0.000	0.000	5.904

<r²>	61.859
(<r²>)^1/2	7.865

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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