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	hartrees
Energy at 0K	-157.775441
Energy at 298.15K	-157.784159
Nuclear repulsion energy	126.699366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3012	21.86
2	A	3127	2984	63.94
3	A	3125	2982	57.25
4	A	3052	2913	21.14
5	A	2941	2807	35.22
6	A	1533	1463	11.54
7	A	1522	1453	8.30
8	A	1479	1412	3.05
9	A	1427	1362	6.32
10	A	1336	1275	3.38
11	A	1219	1163	1.20
12	A	1101	1051	1.27
13	A	1000	954	1.47
14	A	832	794	0.08
15	A	525	501	29.86
16	A	405	387	17.93
17	A	360	344	0.85
18	A	266	254	0.12
19	A	3258	3110	21.09
20	A	3124	2981	22.50
21	A	3121	2978	4.15
22	A	3047	2908	41.30
23	A	1510	1442	3.72
24	A	1508	1439	0.02
25	A	1412	1348	8.12
26	A	1344	1283	0.44
27	A	1198	1144	0.45
28	A	983	938	0.01
29	A	952	908	0.81
30	A	916	874	0.78
31	A	374	357	0.12
32	A	240	229	0.00
33	A	125	119	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.354	0.000
C2	1.472	0.137	0.000
H3	-0.186	1.444	0.000
H4	2.035	0.140	0.926
H5	2.035	0.140	-0.926
C6	-0.651	-0.211	-1.262
C7	-0.651	-0.211	1.262
H8	-0.522	-1.295	-1.313
H9	-1.723	0.002	-1.283
H10	-0.209	0.219	-2.165
H11	-0.522	-1.295	1.313
H12	-1.723	0.002	1.283
H13	-0.209	0.219	2.165

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4884	1.1049	2.2465	2.2465	1.5285	1.5285	2.1721	2.1769	2.1788	2.1721	2.1769	2.1788
C2	1.4884		2.1114	1.0840	1.0840	2.4946	2.4946	2.7847	3.4459	2.7420	2.7847	3.4459	2.7420
H3	1.1049	2.1114		2.7372	2.7372	2.1320	2.1320	3.0557	2.4668	2.4869	3.0557	2.4668	2.4869
H4	2.2465	1.0840	2.7372		1.8529	3.4827	2.7298	3.6901	4.3617	3.8205	2.9582	3.7774	2.5643
H5	2.2465	1.0840	2.7372	1.8529		2.7298	3.4827	2.9582	3.7774	2.5643	3.6901	4.3617	3.8205
C6	1.5285	2.4946	2.1320	3.4827	2.7298		2.5245	1.0934	1.0928	1.0928	2.7973	2.7701	3.4818
C7	1.5285	2.4946	2.1320	2.7298	3.4827	2.5245		2.7973	2.7701	3.4818	1.0934	1.0928	1.0928
H8	2.1721	2.7847	3.0557	3.6901	2.9582	1.0934	2.7973		1.7676	1.7654	2.6260	3.1408	3.8059
H9	2.1769	3.4459	2.4668	4.3617	3.7774	1.0928	2.7701	1.7676		1.7650	3.1408	2.5666	3.7718
H10	2.1788	2.7420	2.4869	3.8205	2.5643	1.0928	3.4818	1.7654	1.7650		3.8059	3.7718	4.3290
H11	2.1721	2.7847	3.0557	2.9582	3.6901	2.7973	1.0934	2.6260	3.1408	3.8059		1.7676	1.7654
H12	2.1769	3.4459	2.4668	3.7774	4.3617	2.7701	1.0928	3.1408	2.5666	3.7718	1.7676		1.7650
H13	2.1788	2.7420	2.4869	2.5643	3.8205	3.4818	1.0928	3.8059	3.7718	4.3290	1.7654	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.880	C1	C2	H5	120.880
C1	C6	H8	110.787	C1	C6	H9	111.203
C1	C6	H10	111.355	C1	C7	H11	110.787
C1	C7	H12	111.203	C1	C7	H13	111.355
C2	C1	H3	108.103	C2	C1	C6	111.553
C2	C1	C7	111.553	H3	C1	C6	107.011
H3	C1	C7	107.011	H4	C2	H5	117.440
C6	C1	C7	111.342	H8	C6	H9	107.908
H8	C6	H10	107.712	H9	C6	H10	107.717
H11	C7	H12	107.908	H11	C7	H13	107.712
H12	C7	H13	107.717

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

using model chemistry: mPW1PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.277
2	C	-0.418
3	H	0.223
4	H	0.218
5	H	0.218
6	C	-0.646
7	C	-0.646
8	H	0.222
9	H	0.221
10	H	0.222
11	H	0.222
12	H	0.221
13	H	0.222

	x	y	z	Total
	-0.152	0.229	0.000	0.275
CHELPG
AIM
ESP

<r²>	94.278
(<r²>)^1/2	9.710

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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