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	hartrees
Energy at 0K	-117.844361
Energy at 298.15K	-117.850510
HF Energy	-117.844361
Nuclear repulsion energy	74.962730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3064	32.34
2	A'	3096	2990	17.57
3	A'	3037	2933	48.25
4	A'	2959	2858	47.32
5	A'	1563	1509	5.35
6	A'	1553	1500	15.13
7	A'	1465	1414	5.57
8	A'	1208	1167	6.51
9	A'	1065	1028	1.92
10	A'	862	832	1.52
11	A'	392	379	14.07
12	A'	343	331	19.08
13	A'	126	122	0.29
14	A"	3097	2991	29.15
15	A"	3036	2932	7.90
16	A"	2954	2852	19.43
17	A"	1549	1496	1.58
18	A"	1539	1486	0.67
19	A"	1447	1397	3.90
20	A"	1389	1342	9.43
21	A"	1124	1086	0.73
22	A"	978	944	1.35
23	A"	968	935	0.79
24	A"	121	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.549	0.000
C2	-0.012	-0.203	1.303
C3	-0.012	-0.203	-1.303
H4	0.250	1.605	0.000
H5	-0.758	-1.011	1.287
H6	-0.758	-1.011	-1.287
H7	0.968	-0.678	1.498
H8	-0.232	0.457	2.151
H9	0.968	-0.678	-1.498
H10	-0.232	0.457	-2.151

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5044	1.5044	1.0878	2.1564	2.1564	2.1709	2.1643	2.1709	2.1643
C2	1.5044		2.6054	2.2440	1.1004	2.8140	1.1066	1.0969	3.0052	3.5231
C3	1.5044	2.6054		2.2440	2.8140	1.1004	3.0052	3.5231	1.1066	1.0969
H4	1.0878	2.2440	2.2440		3.0854	3.0854	2.8241	2.4858	2.8241	2.4858
H5	2.1564	1.1004	2.8140	3.0854		2.5746	1.7711	1.7825	3.2941	3.7754
H6	2.1564	2.8140	1.1004	3.0854	2.5746		3.2941	3.7754	1.7711	1.7825
H7	2.1709	1.1066	3.0052	2.8241	1.7711	3.2941		1.7760	2.9965	4.0057
H8	2.1643	1.0969	3.5231	2.4858	1.7825	3.7754	1.7760		4.0057	4.3022
H9	2.1709	3.0052	1.1066	2.8241	3.2941	1.7711	2.9965	4.0057		1.7760
H10	2.1643	3.5231	1.0969	2.4858	3.7754	1.7825	4.0057	4.3022	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.806	C1	C2	H7	111.584
C1	C2	H8	111.654	C1	C3	H6	110.806
C1	C3	H9	111.584	C1	C3	H10	111.654
C2	C1	C3	119.974	C2	C1	H4	119.045
C3	C1	H4	119.045	H5	C2	H7	106.739
H5	C2	H8	108.435	H6	C3	H9	106.739
H6	C3	H10	108.435	H7	C2	H8	107.412
H9	C3	H10	107.412

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

using model chemistry: TPSSh/3-21G*

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	-0.175
2	C	-0.631
3	C	-0.631
4	H	0.195
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.208
9	H	0.206
10	H	0.208

	x	y	z	Total
	0.210	-0.146	0.000	0.256
CHELPG
AIM
ESP

	x	y	z
x	3.652	0.076	0.000
y	0.076	4.550	0.000
z	0.000	0.000	5.294

<r²>	61.805
(<r²>)^1/2	7.862

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

using model chemistry: TPSSh/3-21G*

States and conformations

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