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	hartrees
Energy at 0K	-157.269402
Energy at 298.15K	-157.278272
HF Energy	-156.683587
Nuclear repulsion energy	126.895332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3045	18.00
2	A	3211	3016	44.64
3	A	3209	3013	45.94
4	A	3111	2922	17.61
5	A	3033	2848	26.70
6	A	1558	1463	10.02
7	A	1549	1455	5.90
8	A	1524	1432	2.57
9	A	1458	1369	5.23
10	A	1369	1285	3.66
11	A	1242	1167	0.29
12	A	1122	1054	0.70
13	A	1024	961	0.53
14	A	846	794	0.01
15	A	540	507	34.77
16	A	412	387	21.17
17	A	369	347	1.17
18	A	275	258	0.32
19	A	3357	3153	13.44
20	A	3209	3014	16.70
21	A	3206	3011	4.02
22	A	3109	2920	37.75
23	A	1538	1444	3.71
24	A	1534	1441	0.00
25	A	1441	1353	5.71
26	A	1373	1290	0.54
27	A	1221	1147	0.18
28	A	1004	943	0.00
29	A	972	913	0.53
30	A	937	880	0.30
31	A	381	358	0.25
32	A	241	227	0.01
33	A	166	156	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.359	0.000
C2	1.473	0.125	0.000
H3	-0.178	1.445	0.000
H4	2.032	0.141	0.924
H5	2.032	0.141	-0.924
C6	-0.652	-0.209	-1.260
C7	-0.652	-0.209	1.260
H8	-0.527	-1.291	-1.295
H9	-1.719	0.013	-1.277
H10	-0.203	0.213	-2.159
H11	-0.527	-1.291	1.295
H12	-1.719	0.013	1.277
H13	-0.203	0.213	2.159

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4913	1.1001	2.2427	2.2427	1.5281	1.5281	2.1631	2.1694	2.1730	2.1631	2.1694	2.1730
C2	1.4913		2.1132	1.0798	1.0798	2.4928	2.4928	2.7719	3.4397	2.7341	2.7719	3.4397	2.7341
H3	1.1001	2.1132		2.7268	2.7268	2.1323	2.1323	3.0472	2.4614	2.4854	3.0472	2.4614	2.4854
H4	2.2427	1.0798	2.7268		1.8471	3.4777	2.7276	3.6774	4.3508	3.8078	2.9561	3.7697	2.5545
H5	2.2427	1.0798	2.7268	1.8471		2.7276	3.4777	2.9561	3.7697	2.5545	3.6774	4.3508	3.8078
C6	1.5281	2.4928	2.1323	3.4777	2.7276		2.5201	1.0903	1.0897	1.0896	2.7779	2.7614	3.4738
C7	1.5281	2.4928	2.1323	2.7276	3.4777	2.5201		2.7779	2.7614	3.4738	1.0903	1.0897	1.0896
H8	2.1631	2.7719	3.0472	3.6774	2.9561	1.0903	2.7779		1.7663	1.7647	2.5904	3.1205	3.7812
H9	2.1694	3.4397	2.4614	4.3508	3.7697	1.0897	2.7614	1.7663		1.7650	3.1205	2.5547	3.7609
H10	2.1730	2.7341	2.4854	3.8078	2.5545	1.0896	3.4738	1.7647	1.7650		3.7812	3.7609	4.3173
H11	2.1631	2.7719	3.0472	2.9561	3.6774	2.7779	1.0903	2.5904	3.1205	3.7812		1.7663	1.7647
H12	2.1694	3.4397	2.4614	3.7697	4.3508	2.7614	1.0897	3.1205	2.5547	3.7609	1.7663		1.7650
H13	2.1730	2.7341	2.4854	2.5545	3.8078	3.4738	1.0896	3.7812	3.7609	4.3173	1.7647	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.607	C1	C2	H5	120.607
C1	C6	H8	110.282	C1	C6	H9	110.823
C1	C6	H10	111.116	C1	C7	H11	110.282
C1	C7	H12	110.823	C1	C7	H13	111.116
C2	C1	H3	108.326	C2	C1	C6	111.289
C2	C1	C7	111.289	H3	C1	C6	107.323
H3	C1	C7	107.323	H4	C2	H5	117.590
C6	C1	C7	111.087	H8	C6	H9	108.243
H8	C6	H10	108.099	H9	C6	H10	108.175
H11	C7	H12	108.243	H11	C7	H13	108.099
H12	C7	H13	108.175

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

using model chemistry: MP2=FULL/6-31+G**

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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