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	hartrees
Energy at 0K	-118.447102
Energy at 298.15K	-118.453284
HF Energy	-118.447102
Nuclear repulsion energy	75.300130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3074	26.03
2	A'	3131	2997	16.53
3	A'	3044	2914	53.70
4	A'	2979	2852	45.83
5	A'	1473	1410	6.05
6	A'	1456	1394	15.27
7	A'	1393	1334	4.67
8	A'	1174	1124	2.37
9	A'	1008	965	0.01
10	A'	901	862	2.12
11	A'	390	373	9.63
12	A'	349	334	19.24
13	A'	136	130	1.15
14	A"	3132	2998	27.97
15	A"	3044	2914	3.85
16	A"	2975	2848	29.14
17	A"	1458	1396	0.70
18	A"	1445	1383	1.60
19	A"	1413	1353	9.87
20	A"	1347	1290	0.52
21	A"	1160	1111	0.08
22	A"	937	897	0.58
23	A"	932	893	0.09
24	A"	134	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.539	0.000
C2	-0.008	-0.199	1.294
C3	-0.008	-0.199	-1.294
H4	0.173	1.615	0.000
H5	-0.793	-0.974	1.314
H6	-0.793	-0.974	-1.314
H7	0.950	-0.728	1.463
H8	-0.167	0.472	2.148
H9	0.950	-0.728	-1.463
H10	-0.167	0.472	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4899	1.4899	1.0906	2.1519	2.1519	2.1596	2.1552	2.1596	2.1552
C2	1.4899		2.5884	2.2353	1.1028	2.8316	1.1074	1.0975	2.9666	3.5108
C3	1.4899	2.5884		2.2353	2.8316	1.1028	2.9666	3.5108	1.1074	1.0975
H4	1.0906	2.2353	2.2353		3.0592	3.0592	2.8689	2.4570	2.8689	2.4570
H5	2.1519	1.1028	2.8316	3.0592		2.6277	1.7665	1.7827	3.2878	3.8037
H6	2.1519	2.8316	1.1028	3.0592	2.6277		3.2878	3.8037	1.7665	1.7827
H7	2.1596	1.1074	2.9666	2.8689	1.7665	3.2878		1.7762	2.9263	3.9659
H8	2.1552	1.0975	3.5108	2.4570	1.7827	3.8037	1.7762		3.9659	4.2966
H9	2.1596	2.9666	1.1074	2.8689	3.2878	1.7665	2.9263	3.9659		1.7762
H10	2.1552	3.5108	1.0975	2.4570	3.8037	1.7827	3.9659	4.2966	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.318	C1	C2	H7	111.658
C1	C2	H8	111.919	C1	C3	H6	111.318
C1	C3	H9	111.658	C1	C3	H10	111.919
C2	C1	C3	120.606	C2	C1	H4	119.244
C3	C1	H4	119.244	H5	C2	H7	106.111
H5	C2	H8	108.228	H6	C3	H9	106.111
H6	C3	H10	108.228	H7	C2	H8	107.328
H9	C3	H10	107.328

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

using model chemistry: wB97X-D/aug-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	0.504
2	C	0.398
3	C	0.398
4	H	-0.548
5	H	-0.115
6	H	-0.115
7	H	-0.085
8	H	-0.176
9	H	-0.085
10	H	-0.176

	x	y	z	Total
	0.146	-0.141	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	5.400	-0.047	0.000
y	-0.047	5.991	0.000
z	0.000	0.000	6.841

<r²>	61.589
(<r²>)^1/2	7.848

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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