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	hartrees
Energy at 0K	-118.343629
Energy at 298.15K	-118.349646
HF Energy	-118.343629
Nuclear repulsion energy	75.329863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3110	23.37
2	A'	3033	3033	13.02
3	A'	2948	2948	46.27
4	A'	2876	2876	51.16
5	A'	1438	1438	4.58
6	A'	1422	1422	14.82
7	A'	1355	1355	5.12
8	A'	1140	1140	2.46
9	A'	986	986	0.08
10	A'	877	877	2.37
11	A'	378	378	10.71
12	A'	343	343	15.66
13	A'	99	99	1.15
14	A"	3035	3035	24.87
15	A"	2948	2948	7.03
16	A"	2871	2871	27.61
17	A"	1422	1422	0.91
18	A"	1412	1412	0.94
19	A"	1359	1359	9.79
20	A"	1320	1320	0.89
21	A"	1131	1131	0.40
22	A"	910	910	0.89
23	A"	904	904	0.24
24	A"	116	116	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.196	1.293
C3	-0.009	-0.196	-1.293
H4	0.173	1.611	0.000
H5	-0.774	-0.993	1.310
H6	-0.774	-0.993	-1.310
H7	0.957	-0.709	1.484
H8	-0.190	0.469	2.148
H9	0.957	-0.709	-1.484
H10	-0.190	0.469	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4861	1.4861	1.0907	2.1529	2.1529	2.1641	2.1570	2.1641	2.1570
C2	1.4861		2.5868	2.2299	1.1041	2.8274	1.1100	1.0983	2.9847	3.5101
C3	1.4861	2.5868		2.2299	2.8274	1.1041	2.9847	3.5101	1.1100	1.0983
H4	1.0907	2.2299	2.2299		3.0643	3.0643	2.8632	2.4601	2.8632	2.4601
H5	2.1529	1.1041	2.8274	3.0643		2.6192	1.7626	1.7829	3.2984	3.7990
H6	2.1529	2.8274	1.1041	3.0643	2.6192		3.2984	3.7990	1.7626	1.7829
H7	2.1641	1.1100	2.9847	2.8632	1.7626	3.2984		1.7735	2.9676	3.9870
H8	2.1570	1.0983	3.5101	2.4601	1.7829	3.7990	1.7735		3.9870	4.2966
H9	2.1641	2.9847	1.1100	2.8632	3.2984	1.7626	2.9676	3.9870		1.7735
H10	2.1570	3.5101	1.0983	2.4601	3.7990	1.7829	3.9870	4.2966	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.587	C1	C2	H7	112.129
C1	C2	H8	112.287	C1	C3	H6	111.587
C1	C3	H9	112.129	C1	C3	H10	112.287
C2	C1	C3	120.989	C2	C1	H4	119.051
C3	C1	H4	119.051	H5	C2	H7	105.511
H5	C2	H8	108.098	H6	C3	H9	105.511
H6	C3	H10	108.098	H7	C2	H8	106.857
H9	C3	H10	106.857

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.147
2	C	-0.222
3	C	-0.222
4	H	0.099
5	H	0.078
6	H	0.078
7	H	0.081
8	H	0.087
9	H	0.081
10	H	0.087

	x	y	z	Total
	0.142	-0.140	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	5.182	-0.035	0.000
y	-0.035	5.902	0.000
z	0.000	0.000	7.006

<r²>	61.712
(<r²>)^1/2	7.856

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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