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	hartrees
Energy at 0K	-21.116868
Energy at 298.15K	-21.122992
HF Energy	-21.116868
Nuclear repulsion energy	43.944922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3208	52.60
2	A'	3140	3140	34.18
3	A'	3079	3079	89.23
4	A'	3018	3018	55.23
5	A'	1507	1507	6.50
6	A'	1493	1493	19.47
7	A'	1422	1422	4.65
8	A'	1179	1179	4.49
9	A'	1016	1016	0.20
10	A'	899	899	1.86
11	A'	371	371	11.05
12	A'	322	322	42.66
13	A'	134	134	2.44
14	A"	3139	3139	43.21
15	A"	3079	3079	6.76
16	A"	3014	3014	33.68
17	A"	1495	1495	1.16
18	A"	1482	1482	1.02
19	A"	1438	1438	10.92
20	A"	1350	1350	2.44
21	A"	1148	1148	0.02
22	A"	950	950	0.96
23	A"	926	926	0.55
24	A"	147	147	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.555	0.000
C2	-0.009	-0.205	1.308
C3	-0.009	-0.205	-1.308
H4	0.182	1.631	0.000
H5	-0.791	-0.986	1.314
H6	-0.791	-0.986	-1.314
H7	0.957	-0.725	1.475
H8	-0.179	0.461	2.169
H9	0.957	-0.725	-1.475
H10	-0.179	0.461	-2.169

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5125	1.5125	1.0929	2.1708	2.1708	2.1788	2.1773	2.1788	2.1773
C2	1.5125		2.6156	2.2621	1.1056	2.8451	1.1099	1.1015	2.9913	3.5437
C3	1.5125	2.6156		2.2621	2.8451	1.1056	2.9913	3.5437	1.1099	1.1015
H4	1.0929	2.2621	2.2621		3.0857	3.0857	2.8859	2.4904	2.8859	2.4904
H5	2.1708	1.1056	2.8451	3.0857		2.6274	1.7748	1.7888	3.3016	3.8205
H6	2.1708	2.8451	1.1056	3.0857	2.6274		3.3016	3.8205	1.7748	1.7888
H7	2.1788	1.1099	2.9913	2.8859	1.7748	3.3016		1.7829	2.9500	3.9967
H8	2.1773	1.1015	3.5437	2.4904	1.7888	3.8205	1.7829		3.9967	4.3373
H9	2.1788	2.9913	1.1099	2.8859	3.3016	1.7748	2.9500	3.9967		1.7829
H10	2.1773	3.5437	1.1015	2.4904	3.8205	1.7888	3.9967	4.3373	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.079	C1	C2	H7	111.452
C1	C2	H8	111.850	C1	C3	H6	111.079
C1	C3	H9	111.452	C1	C3	H10	111.850
C2	C1	C3	119.695	C2	C1	H4	119.644
C3	C1	H4	119.644	H5	C2	H7	106.469
H5	C2	H8	108.294	H6	C3	H9	106.469
H6	C3	H10	108.294	H7	C2	H8	107.457
H9	C3	H10	107.457

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.278
2	C	-0.410
3	C	-0.410
4	H	0.237
5	H	0.142
6	H	0.142
7	H	0.133
8	H	0.157
9	H	0.133
10	H	0.157

	x	y	z	Total
	0.208	-0.147	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	3.807	-0.036	0.000
y	-0.036	4.645	0.000
z	0.000	0.000	5.399

<r²>	54.432
(<r²>)^1/2	7.378

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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