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	hartrees
Energy at 0K	-118.298561
Energy at 298.15K	-118.304631
HF Energy	-118.298561
Nuclear repulsion energy	74.901322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3082	27.26
2	A'	3041	3023	13.46
3	A'	2966	2949	43.17
4	A'	2873	2856	48.20
5	A'	1410	1402	3.49
6	A'	1397	1389	12.61
7	A'	1336	1328	3.89
8	A'	1128	1122	2.83
9	A'	979	974	0.56
10	A'	881	876	2.37
11	A'	400	397	15.13
12	A'	355	353	6.09
13	A'	120	119	0.11
14	A"	3043	3025	20.42
15	A"	2966	2949	8.33
16	A"	2867	2851	33.52
17	A"	1401	1392	0.08
18	A"	1388	1380	2.51
19	A"	1348	1340	7.37
20	A"	1299	1291	2.04
21	A"	1137	1130	0.22
22	A"	897	892	0.84
23	A"	889	884	1.07
24	A"	111	110	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.535	0.000
C2	-0.012	-0.196	1.299
C3	-0.012	-0.196	-1.299
H4	0.231	1.610	0.000
H5	-0.736	-1.042	1.296
H6	-0.736	-1.042	-1.296
H7	0.985	-0.656	1.527
H8	-0.256	0.465	2.155
H9	0.985	-0.656	-1.527
H10	-0.256	0.465	-2.155

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4906	1.4906	1.1024	2.1656	2.1656	2.1781	2.1698	2.1781	2.1698
C2	1.4906		2.5978	2.2382	1.1132	2.8236	1.1209	1.1087	3.0319	3.5249
C3	1.4906	2.5978		2.2382	2.8236	1.1132	3.0319	3.5249	1.1209	1.1087
H4	1.1024	2.2382	2.2382		3.1060	3.1060	2.8350	2.4885	2.8350	2.4885
H5	2.1656	1.1132	2.8236	3.1060		2.5920	1.7787	1.7991	3.3290	3.7957
H6	2.1656	2.8236	1.1132	3.1060	2.5920		3.3290	3.7957	1.7787	1.7991
H7	2.1781	1.1209	3.0319	2.8350	1.7787	3.3290		1.7859	3.0549	4.0441
H8	2.1698	1.1087	3.5249	2.4885	1.7991	3.7957	1.7859		4.0441	4.3096
H9	2.1781	3.0319	1.1209	2.8350	3.3290	1.7787	3.0549	4.0441		1.7859
H10	2.1698	3.5249	1.1087	2.4885	3.7957	1.7991	4.0441	4.3096	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.728	C1	C2	H7	112.261
C1	C2	H8	112.348	C1	C3	H6	111.728
C1	C3	H9	112.261	C1	C3	H10	112.348
C2	C1	C3	121.247	C2	C1	H4	118.589
C3	C1	H4	118.589	H5	C2	H7	105.524
H5	C2	H8	108.128	H6	C3	H9	105.524
H6	C3	H10	108.128	H7	C2	H8	106.451
H9	C3	H10	106.451

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

using model chemistry: PBEPBEultrafine/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	-0.168
2	C	-0.034
3	C	-0.034
4	H	0.008
5	H	0.035
6	H	0.035
7	H	0.041
8	H	0.037
9	H	0.041
10	H	0.037

	x	y	z	Total
	0.169	-0.153	0.000	0.228
CHELPG
AIM
ESP

	x	y	z
x	4.333	0.052	0.000
y	0.052	5.291	0.000
z	0.000	0.000	6.390

<r²>	62.042
(<r²>)^1/2	7.877

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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