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	hartrees
Energy at 0K	-118.523755
Energy at 298.15K	-118.529853
HF Energy	-118.523755
Nuclear repulsion energy	75.481219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3056	26.10
2	A'	3088	2975	18.00
3	A'	3014	2903	52.50
4	A'	2942	2835	57.76
5	A'	1495	1440	4.48
6	A'	1482	1427	17.07
7	A'	1418	1366	4.64
8	A'	1182	1138	2.41
9	A'	1030	992	0.04
10	A'	885	852	1.99
11	A'	391	377	12.15
12	A'	351	338	19.27
13	A'	110	106	1.40
14	A"	3089	2976	30.30
15	A"	3012	2902	7.88
16	A"	2938	2831	23.98
17	A"	1480	1426	1.65
18	A"	1471	1417	0.93
19	A"	1413	1361	7.82
20	A"	1373	1323	2.74
21	A"	1147	1105	0.37
22	A"	951	916	1.02
23	A"	943	909	0.01
24	A"	106	102	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.197	1.295
C3	-0.009	-0.197	-1.295
H4	0.186	1.600	0.000
H5	-0.773	-0.984	1.313
H6	-0.773	-0.984	-1.313
H7	0.951	-0.705	1.482
H8	-0.189	0.468	2.142
H9	0.951	-0.705	-1.482
H10	-0.189	0.468	-2.142

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4877	1.4877	1.0834	2.1482	2.1482	2.1577	2.1502	2.1577	2.1502
C2	1.4877		2.5900	2.2243	1.0965	2.8294	1.1022	1.0915	2.9820	3.5050
C3	1.4877	2.5900		2.2243	2.8294	1.0965	2.9820	3.5050	1.1022	1.0915
H4	1.0834	2.2243	2.2243		3.0535	3.0535	2.8452	2.4517	2.8452	2.4517
H5	2.1482	1.0965	2.8294	3.0535		2.6267	1.7549	1.7703	3.2963	3.7928
H6	2.1482	2.8294	1.0965	3.0535	2.6267		3.2963	3.7928	1.7549	1.7703
H7	2.1577	1.1022	2.9820	2.8452	1.7549	3.2963		1.7632	2.9642	3.9756
H8	2.1502	1.0915	3.5050	2.4517	1.7703	3.7928	1.7632		3.9756	4.2833
H9	2.1577	2.9820	1.1022	2.8452	3.2963	1.7549	2.9642	3.9756		1.7632
H10	2.1502	3.5050	1.0915	2.4517	3.7928	1.7703	3.9756	4.2833	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.568	C1	C2	H7	111.983
C1	C2	H8	112.045	C1	C3	H6	111.568
C1	C3	H9	111.983	C1	C3	H10	112.045
C2	C1	C3	121.027	C2	C1	H4	118.955
C3	C1	H4	118.955	H5	C2	H7	105.908
H5	C2	H8	108.020	H6	C3	H9	105.908
H6	C3	H10	108.020	H7	C2	H8	106.986
H9	C3	H10	106.986

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.138
2	C	-0.348
3	C	-0.348
4	H	0.131
5	H	0.114
6	H	0.114
7	H	0.115
8	H	0.122
9	H	0.115
10	H	0.122

	x	y	z	Total
	0.168	-0.130	0.000	0.213
CHELPG
AIM
ESP

	x	y	z
x	4.872	-0.033	0.000
y	-0.033	5.543	0.000
z	0.000	0.000	6.330

<r²>	61.644
(<r²>)^1/2	7.851

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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