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	hartrees
Energy at 0K	-118.319192
Energy at 298.15K	-118.325251
HF Energy	-118.319192
Nuclear repulsion energy	75.157727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3069	35.93
2	A'	3029	2998	19.52
3	A'	2953	2922	59.45
4	A'	2871	2841	66.44
5	A'	1463	1448	5.47
6	A'	1448	1433	19.27
7	A'	1377	1362	5.42
8	A'	1149	1137	2.97
9	A'	1001	990	0.46
10	A'	879	870	2.52
11	A'	387	383	12.75
12	A'	346	342	16.38
13	A'	114	113	0.63
14	A"	3030	2999	31.48
15	A"	2953	2922	9.48
16	A"	2866	2836	32.51
17	A"	1447	1432	1.59
18	A"	1436	1421	1.61
19	A"	1376	1361	10.37
20	A"	1333	1319	1.11
21	A"	1139	1127	0.33
22	A"	919	909	1.65
23	A"	914	904	0.06
24	A"	112	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.196	1.297
C3	-0.010	-0.196	-1.297
H4	0.211	1.606	0.000
H5	-0.758	-1.011	1.309
H6	-0.758	-1.011	-1.309
H7	0.966	-0.686	1.507
H8	-0.220	0.466	2.151
H9	0.966	-0.686	-1.507
H10	-0.220	0.466	-2.151

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4890	1.4890	1.0937	2.1592	2.1592	2.1714	2.1618	2.1714	2.1618
C2	1.4890		2.5938	2.2317	1.1057	2.8304	1.1124	1.1008	3.0090	3.5168
C3	1.4890	2.5938		2.2317	2.8304	1.1057	3.0090	3.5168	1.1124	1.1008
H4	1.0937	2.2317	2.2317		3.0824	3.0824	2.8450	2.4718	2.8450	2.4718
H5	2.1592	1.1057	2.8304	3.0824		2.6171	1.7661	1.7835	3.3175	3.7996
H6	2.1592	2.8304	1.1057	3.0824	2.6171		3.3175	3.7996	1.7661	1.7835
H7	2.1714	1.1124	3.0090	2.8450	1.7661	3.3175		1.7744	3.0135	4.0137
H8	2.1618	1.1008	3.5168	2.4718	1.7835	3.7996	1.7744		4.0137	4.3011
H9	2.1714	3.0090	1.1124	2.8450	3.3175	1.7661	3.0135	4.0137		1.7744
H10	2.1618	3.5168	1.1008	2.4718	3.7996	1.7835	4.0137	4.3011	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.786	C1	C2	H7	112.357
C1	C2	H8	112.310	C1	C3	H6	111.786
C1	C3	H9	112.357	C1	C3	H10	112.310
C2	C1	C3	121.140	C2	C1	H4	118.764
C3	C1	H4	118.764	H5	C2	H7	105.535
H5	C2	H8	107.857	H6	C3	H9	105.535
H6	C3	H10	107.857	H7	C2	H8	106.589
H9	C3	H10	106.589

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

using model chemistry: PBEPBE/6-311G*

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	-0.189
2	C	-0.659
3	C	-0.659
4	H	0.198
5	H	0.216
6	H	0.216
7	H	0.216
8	H	0.222
9	H	0.216
10	H	0.222

	x	y	z	Total
	0.169	-0.116	0.000	0.205
CHELPG
AIM
ESP

	x	y	z
x	4.483	0.016	0.000
y	0.016	5.353	0.000
z	0.000	0.000	6.359

<r²>	61.944
(<r²>)^1/2	7.870

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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