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	hartrees
Energy at 0K	-117.680823
Energy at 298.15K	-117.687248
HF Energy	-117.680823
Nuclear repulsion energy	75.587348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2971	42.27
2	A'	3213	2906	30.55
3	A'	3171	2868	59.63
4	A'	3102	2806	64.37
5	A'	1606	1453	4.88
6	A'	1603	1450	11.97
7	A'	1536	1390	2.42
8	A'	1274	1153	1.94
9	A'	1130	1022	0.48
10	A'	919	832	1.61
11	A'	473	428	18.86
12	A'	375	339	3.72
13	A'	172	156	0.10
14	A"	3213	2907	37.82
15	A"	3167	2865	10.86
16	A"	3097	2802	26.68
17	A"	1598	1445	0.56
18	A"	1591	1439	0.91
19	A"	1534	1388	4.65
20	A"	1471	1331	5.02
21	A"	1196	1082	0.04
22	A"	1022	924	0.34
23	A"	1008	912	0.21
24	A"	134	121	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.544	0.000
C2	-0.015	-0.201	1.298
C3	-0.015	-0.201	-1.298
H4	0.347	1.557	0.000
H5	-0.772	-0.979	1.303
H6	-0.772	-0.979	-1.303
H7	0.943	-0.689	1.478
H8	-0.205	0.459	2.135
H9	0.943	-0.689	-1.478
H10	-0.205	0.459	-2.135

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4962	1.4962	1.0756	2.1426	2.1426	2.1503	2.1453	2.1503	2.1453
C2	1.4962		2.5952	2.2145	1.0854	2.8183	1.0906	1.0830	2.9769	3.5008
C3	1.4962	2.5952		2.2145	2.8183	1.0854	2.9769	3.5008	1.0906	1.0830
H4	1.0756	2.2145	2.2145		3.0628	3.0628	2.7538	2.4636	2.7538	2.4636
H5	2.1426	1.0854	2.8183	3.0628		2.6067	1.7483	1.7553	3.2807	3.7700
H6	2.1426	2.8183	1.0854	3.0628	2.6067		3.2807	3.7700	1.7483	1.7553
H7	2.1503	1.0906	2.9769	2.7538	1.7483	3.2807		1.7514	2.9564	3.9614
H8	2.1453	1.0830	3.5008	2.4636	1.7553	3.7700	1.7514		3.9614	4.2705
H9	2.1503	2.9769	1.0906	2.7538	3.2807	1.7483	2.9564	3.9614		1.7514
H10	2.1453	3.5008	1.0830	2.4636	3.7700	1.7553	3.9614	4.2705	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.193	C1	C2	H7	111.494
C1	C2	H8	111.563	C1	C3	H6	111.193
C1	C3	H9	111.494	C1	C3	H10	111.563
C2	C1	C3	120.286	C2	C1	H4	117.952
C3	C1	H4	117.952	H5	C2	H7	106.918
H5	C2	H8	108.092	H6	C3	H9	106.918
H6	C3	H10	108.092	H7	C2	H8	107.361
H9	C3	H10	107.361

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

using model chemistry: HF/daug-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	-0.487
2	C	-1.130
3	C	-1.130
4	H	0.641
5	H	0.379
6	H	0.379
7	H	0.300
8	H	0.373
9	H	0.300
10	H	0.373

	x	y	z	Total
	0.237	-0.112	0.000	0.262
CHELPG
AIM
ESP

	x	y	z
x	4.961	0.003	0.000
y	0.003	5.432	0.000
z	0.000	0.000	6.165

<r²>	61.448
(<r²>)^1/2	7.839

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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