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	hartrees
Energy at 0K	-157.225013
Energy at 298.15K	-157.233810
HF Energy	-156.665767
Nuclear repulsion energy	126.197025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3018	16.24
2	A	3137	2987	62.27
3	A	3136	2986	43.83
4	A	3060	2914	15.37
5	A	2962	2821	33.67
6	A	1560	1486	7.75
7	A	1552	1478	4.21
8	A	1509	1437	0.96
9	A	1465	1396	3.66
10	A	1378	1312	3.81
11	A	1244	1184	0.79
12	A	1131	1077	1.35
13	A	1016	968	0.87
14	A	841	801	0.00
15	A	528	502	21.09
16	A	407	387	18.24
17	A	371	353	1.30
18	A	271	258	0.15
19	A	3268	3112	18.38
20	A	3133	2984	21.47
21	A	3132	2983	1.15
22	A	3056	2910	32.39
23	A	1542	1469	2.53
24	A	1539	1466	0.08
25	A	1451	1382	4.80
26	A	1388	1322	0.61
27	A	1219	1161	0.16
28	A	1000	953	0.04
29	A	969	923	0.72
30	A	934	890	0.47
31	A	381	363	0.10
32	A	241	230	0.00
33	A	149	142	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.361	0.000
C2	1.480	0.121	0.000
H3	-0.178	1.454	0.000
H4	2.045	0.136	0.930
H5	2.045	0.136	-0.930
C6	-0.655	-0.207	-1.266
C7	-0.655	-0.207	1.266
H8	-0.531	-1.298	-1.305
H9	-1.730	0.015	-1.285
H10	-0.204	0.219	-2.171
H11	-0.531	-1.298	1.305
H12	-1.730	0.015	1.285
H13	-0.204	0.219	2.171

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4995	1.1078	2.2579	2.2579	1.5343	1.5343	2.1761	2.1827	2.1850	2.1761	2.1827	2.1850
C2	1.4995		2.1274	1.0881	1.0881	2.5041	2.5041	2.7857	3.4596	2.7491	2.7857	3.4596	2.7491
H3	1.1078	2.1274		2.7466	2.7466	2.1427	2.1427	3.0661	2.4763	2.4979	3.0661	2.4763	2.4979
H4	2.2579	1.0881	2.7466		1.8597	3.4973	2.7429	3.6995	4.3787	3.8312	2.9718	3.7939	2.5699
H5	2.2579	1.0881	2.7466	1.8597		2.7429	3.4973	2.9718	3.7939	2.5699	3.6995	4.3787	3.8312
C6	1.5343	2.5041	2.1427	3.4973	2.7429		2.5313	1.0980	1.0977	1.0977	2.7953	2.7768	3.4921
C7	1.5343	2.5041	2.1427	2.7429	3.4973	2.5313		2.7953	2.7768	3.4921	1.0980	1.0977	1.0977
H8	2.1761	2.7857	3.0661	3.6995	2.9718	1.0980	2.7953		1.7782	1.7763	2.6105	3.1419	3.8065
H9	2.1827	3.4596	2.4763	4.3787	3.7939	1.0977	2.7768	1.7782		1.7765	3.1419	2.5701	3.7834
H10	2.1850	2.7491	2.4979	3.8312	2.5699	1.0977	3.4921	1.7763	1.7765		3.8065	3.7834	4.3416
H11	2.1761	2.7857	3.0661	2.9718	3.6995	2.7953	1.0980	2.6105	3.1419	3.8065		1.7782	1.7763
H12	2.1827	3.4596	2.4763	3.7939	4.3787	2.7768	1.0977	3.1419	2.5701	3.7834	1.7782		1.7765
H13	2.1850	2.7491	2.4979	2.5699	3.8312	3.4921	1.0977	3.8065	3.7834	4.3416	1.7763	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.687	C1	C2	H5	120.687
C1	C6	H8	110.423	C1	C6	H9	110.959
C1	C6	H10	111.144	C1	C7	H11	110.423
C1	C7	H12	110.959	C1	C7	H13	111.144
C2	C1	H3	108.427	C2	C1	C6	111.251
C2	C1	C7	111.251	H3	C1	C6	107.278
H3	C1	C7	107.278	H4	C2	H5	117.416
C6	C1	C7	111.154	H8	C6	H9	108.167
H8	C6	H10	107.997	H9	C6	H10	108.035
H11	C7	H12	108.167	H11	C7	H13	107.997
H12	C7	H13	108.035

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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