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	hartrees
Energy at 0K	-118.479682
Energy at 298.15K	-118.485971
HF Energy	-118.479682
Nuclear repulsion energy	75.684815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3061	25.44
2	A'	3124	2987	16.94
3	A'	3050	2916	51.25
4	A'	2981	2850	45.55
5	A'	1504	1438	5.76
6	A'	1486	1420	14.97
7	A'	1419	1357	4.18
8	A'	1187	1135	2.65
9	A'	1037	991	0.04
10	A'	896	857	1.94
11	A'	396	379	14.59
12	A'	355	340	11.43
13	A'	149	143	0.49
14	A"	3125	2987	26.05
15	A"	3051	2916	5.64
16	A"	2977	2846	25.44
17	A"	1491	1425	1.54
18	A"	1475	1410	0.54
19	A"	1420	1358	8.45
20	A"	1365	1305	1.91
21	A"	1154	1103	0.13
22	A"	960	918	0.87
23	A"	943	901	0.00
24	A"	167	160	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.538	0.000
C2	-0.009	-0.198	1.289
C3	-0.009	-0.198	-1.289
H4	0.185	1.602	0.000
H5	-0.771	-0.983	1.299
H6	-0.771	-0.983	-1.299
H7	0.951	-0.703	1.469
H8	-0.190	0.462	2.137
H9	0.951	-0.703	-1.469
H10	-0.190	0.462	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4846	1.4846	1.0815	2.1407	2.1407	2.1492	2.1461	2.1492	2.1461
C2	1.4846		2.5788	2.2225	1.0944	2.8104	1.0994	1.0894	2.9642	3.4942
C3	1.4846	2.5788		2.2225	2.8104	1.0944	2.9642	3.4942	1.0994	1.0894
H4	1.0815	2.2225	2.2225		3.0470	3.0470	2.8384	2.4509	2.8384	2.4509
H5	2.1407	1.0944	2.8104	3.0470		2.5983	1.7532	1.7688	3.2725	3.7728
H6	2.1407	2.8104	1.0944	3.0470	2.5983		3.2725	3.7728	1.7532	1.7688
H7	2.1492	1.0994	2.9642	2.8384	1.7532	3.2725		1.7618	2.9386	3.9578
H8	2.1461	1.0894	3.4942	2.4509	1.7688	3.7728	1.7618		3.9578	4.2742
H9	2.1492	2.9642	1.0994	2.8384	3.2725	1.7532	2.9386	3.9578		1.7618
H10	2.1461	3.4942	1.0894	2.4509	3.7728	1.7688	3.9578	4.2742	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.308	C1	C2	H7	111.692
C1	C2	H8	112.059	C1	C3	H6	111.308
C1	C3	H9	111.692	C1	C3	H10	112.059
C2	C1	C3	120.575	C2	C1	H4	119.186
C3	C1	H4	119.186	H5	C2	H7	106.105
H5	C2	H8	108.178	H6	C3	H9	106.105
H6	C3	H10	108.178	H7	C2	H8	107.207
H9	C3	H10	107.207

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

using model chemistry: wB97X-D/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	-0.177
2	C	-0.239
3	C	-0.239
4	H	0.130
5	H	0.085
6	H	0.085
7	H	0.086
8	H	0.092
9	H	0.086
10	H	0.092

	x	y	z	Total
	0.144	-0.119	0.000	0.187
CHELPG
AIM
ESP

	x	y	z
x	4.764	0.011	0.000
y	0.011	5.492	0.000
z	0.000	0.000	6.371

<r²>	61.036
(<r²>)^1/2	7.813

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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