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	hartrees
Energy at 0K	-157.856028
Energy at 298.15K	-157.864621
HF Energy	-157.856028
Nuclear repulsion energy	126.404369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3023	20.90
2	A'	3089	2991	53.83
3	A'	3087	2989	61.99
4	A'	3021	2925	21.16
5	A'	2902	2810	32.42
6	A'	1519	1471	6.93
7	A'	1511	1463	5.76
8	A'	1471	1425	1.34
9	A'	1415	1370	2.23
10	A'	1313	1272	3.60
11	A'	1203	1165	1.03
12	A'	1086	1051	1.08
13	A'	979	948	0.67
14	A'	809	783	0.02
15	A'	524	507	28.62
16	A'	395	383	11.10
17	A'	340	329	0.34
18	A'	245	237	0.05
19	A"	3222	3120	19.34
20	A"	3087	2989	22.94
21	A"	3083	2985	2.92
22	A"	3017	2922	39.97
23	A"	1502	1454	2.08
24	A"	1497	1450	0.19
25	A"	1400	1355	2.52
26	A"	1325	1283	1.10
27	A"	1180	1143	0.52
28	A"	964	933	0.00
29	A"	938	908	0.77
30	A"	898	869	0.34
31	A"	354	343	0.17
32	A"	223	216	0.01
33	A"	116	112	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.277	0.243	0.000
C2	0.870	1.209	0.000
H3	-1.213	0.820	0.000
H4	1.321	1.542	0.929
H5	1.321	1.542	-0.929
C6	-0.277	-0.627	-1.268
C7	-0.277	-0.627	1.268
H8	0.630	-1.234	-1.308
H9	-1.139	-1.299	-1.277
H10	-0.318	-0.015	-2.173
H11	0.630	-1.234	1.308
H12	-1.139	-1.299	1.277
H13	-0.318	-0.015	2.173

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5000	1.0994	2.2593	2.2593	1.5376	1.5376	2.1714	2.1797	2.1883	2.1714	2.1797	2.1883
C2	1.5000		2.1195	1.0847	1.0847	2.5089	2.5089	2.7812	3.4581	2.7623	2.7812	3.4581	2.7623
H3	1.0994	2.1195		2.7938	2.7938	2.1392	2.1392	3.0537	2.4750	2.4936	3.0537	2.4750	2.4936
H4	2.2593	1.0847	2.7938		1.8575	3.4761	2.7155	3.6312	4.3576	3.8378	2.8854	3.7742	2.5803
H5	2.2593	1.0847	2.7938	1.8575		2.7155	3.4761	2.8854	3.7742	2.5803	3.6312	4.3576	3.8378
C6	1.5376	2.5089	2.1392	3.4761	2.7155		2.5356	1.0922	1.0929	1.0932	2.7976	2.7695	3.4947
C7	1.5376	2.5089	2.1392	2.7155	3.4761	2.5356		2.7976	2.7695	3.4947	1.0922	1.0929	1.0932
H8	2.1714	2.7812	3.0537	3.6312	2.8854	1.0922	2.7976		1.7706	1.7697	2.6163	3.1332	3.8079
H9	2.1797	3.4581	2.4750	4.3576	3.7742	1.0929	2.7695	1.7706		1.7678	3.1332	2.5540	3.7713
H10	2.1883	2.7623	2.4936	3.8378	2.5803	1.0932	3.4947	1.7697	1.7678		3.8079	3.7713	4.3453
H11	2.1714	2.7812	3.0537	2.8854	3.6312	2.7976	1.0922	2.6163	3.1332	3.8079		1.7706	1.7697
H12	2.1797	3.4581	2.4750	3.7742	4.3576	2.7695	1.0929	3.1332	2.5540	3.7713	1.7706		1.7678
H13	2.1883	2.7623	2.4936	2.5803	3.8378	3.4947	1.0932	3.8079	3.7713	4.3453	1.7697	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.035	C1	C2	H5	121.035
C1	C6	H8	110.166	C1	C6	H9	110.784
C1	C6	H10	111.448	C1	C7	H11	110.166
C1	C7	H12	110.784	C1	C7	H13	111.448
C2	C1	H3	108.264	C2	C1	C6	111.367
C2	C1	C7	111.367	H3	C1	C6	107.270
H3	C1	C7	107.270	H4	C2	H5	117.792
C6	C1	C7	111.086	H8	C6	H9	108.255
H8	C6	H10	108.150	H9	C6	H10	107.928
H11	C7	H12	108.255	H11	C7	H13	108.150
H12	C7	H13	107.928

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)

using model chemistry: TPSSh/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	0.019
2	C	-0.248
3	H	0.064
4	H	0.090
5	H	0.090
6	C	-0.207
7	C	-0.207
8	H	0.067
9	H	0.065
10	H	0.067
11	H	0.067
12	H	0.065
13	H	0.067

	x	y	z	Total
	-0.295	-0.006	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.734	0.000
y	0.734	7.353	0.000
z	0.000	0.000	7.823

<r²>	94.706
(<r²>)^1/2	9.732

All results from a given calculation for CH2CH(CH3)2 (Isobutyl radical)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)