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	hartrees
Energy at 0K	-156.679676
Energy at 298.15K	-156.688754
Nuclear repulsion energy	126.591116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	2818	23.52
2	A	3242	2775	99.14
3	A	3238	2772	68.31
4	A	3175	2718	21.33
5	A	3109	2661	39.62
6	A	1633	1398	8.62
7	A	1624	1390	4.56
8	A	1592	1363	1.29
9	A	1546	1323	4.34
10	A	1456	1247	5.55
11	A	1300	1113	1.19
12	A	1184	1014	1.09
13	A	1053	901	0.06
14	A	862	738	0.04
15	A	588	503	32.28
16	A	446	382	12.89
17	A	389	333	0.37
18	A	279	239	0.17
19	A	3391	2902	25.74
20	A	3236	2770	27.12
21	A	3234	2768	7.80
22	A	3169	2713	52.55
23	A	1614	1381	2.49
24	A	1609	1377	0.02
25	A	1533	1312	4.49
26	A	1466	1255	0.88
27	A	1277	1093	0.38
28	A	1040	890	0.02
29	A	1019	873	0.59
30	A	982	840	0.05
31	A	397	340	0.19
32	A	250	214	0.04
33	A	180	154	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.355	0.000
C2	1.483	0.107	0.000
H3	-0.163	1.436	0.000
H4	2.040	0.193	0.917
H5	2.040	0.193	-0.917
C6	-0.656	-0.207	-1.265
C7	-0.656	-0.207	1.265
H8	-0.542	-1.287	-1.314
H9	-1.719	0.019	-1.286
H10	-0.209	0.215	-2.161
H11	-0.542	-1.287	1.314
H12	-1.719	0.019	1.286
H13	-0.209	0.215	2.161

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5038	1.0934	2.2427	2.2427	1.5324	1.5324	2.1715	2.1723	2.1752	2.1715	2.1723	2.1752
C2	1.5038		2.1152	1.0762	1.0762	2.5058	2.5058	2.7878	3.4515	2.7468	2.7878	3.4515	2.7468
H3	1.0934	2.1152		2.6904	2.6904	2.1322	2.1322	3.0471	2.4662	2.4821	3.0471	2.4662	2.4821
H4	2.2427	1.0762	2.6904		1.8335	3.4922	2.7486	3.7194	4.3601	3.8121	3.0028	3.7811	2.5708
H5	2.2427	1.0762	2.6904	1.8335		2.7486	3.4922	3.0028	3.7811	2.5708	3.7194	4.3601	3.8121
C6	1.5324	2.5058	2.1322	3.4922	2.7486		2.5308	1.0868	1.0862	1.0863	2.7983	2.7725	3.4809
C7	1.5324	2.5058	2.1322	2.7486	3.4922	2.5308		2.7983	2.7725	3.4809	1.0868	1.0862	1.0863
H8	2.1715	2.7878	3.0471	3.7194	3.0028	1.0868	2.7983		1.7581	1.7565	2.6273	3.1378	3.7998
H9	2.1723	3.4515	2.4662	4.3601	3.7811	1.0862	2.7725	1.7581		1.7556	3.1378	2.5710	3.7673
H10	2.1752	2.7468	2.4821	3.8121	2.5708	1.0863	3.4809	1.7565	1.7556		3.7998	3.7673	4.3213
H11	2.1715	2.7878	3.0471	3.0028	3.7194	2.7983	1.0868	2.6273	3.1378	3.7998		1.7581	1.7565
H12	2.1723	3.4515	2.4662	3.7811	4.3601	2.7725	1.0862	3.1378	2.5710	3.7673	1.7581		1.7556
H13	2.1752	2.7468	2.4821	2.5708	3.8121	3.4809	1.0863	3.7998	3.7673	4.3213	1.7565	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	119.834	C1	C2	H5	119.834
C1	C6	H8	110.855	C1	C6	H9	110.964
C1	C6	H10	111.187	C1	C7	H11	110.855
C1	C7	H12	110.964	C1	C7	H13	111.187
C2	C1	H3	108.023	C2	C1	C6	111.233
C2	C1	C7	111.233	H3	C1	C6	107.405
H3	C1	C7	107.405	H4	C2	H5	116.830
C6	C1	C7	111.330	H8	C6	H9	108.008
H8	C6	H10	107.860	H9	C6	H10	107.827
H11	C7	H12	108.008	H11	C7	H13	107.860
H12	C7	H13	107.827

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	0.156
2	C	-0.374
3	H	0.130
4	H	0.131
5	H	0.131
6	C	-0.465
7	C	-0.465
8	H	0.129
9	H	0.124
10	H	0.124
11	H	0.129
12	H	0.124
13	H	0.124

<r²>	94.855
(<r²>)^1/2	9.739

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

using model chemistry: ROHF/6-31+G**

States and conformations

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