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	hartrees
Energy at 0K	-156.682879
Energy at 298.15K	-156.691796
Nuclear repulsion energy	122.188488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2825	46.05
2	A	3243	2775	55.83
3	A	3241	2774	30.99
4	A	3237	2771	64.07
5	A	3202	2740	42.95
6	A	3177	2719	13.40
7	A	3174	2717	47.58
8	A	3137	2685	56.28
9	A	3117	2668	44.25
10	A	1625	1391	3.83
11	A	1619	1385	6.61
12	A	1612	1380	4.31
13	A	1606	1374	4.79
14	A	1603	1372	2.40
15	A	1554	1330	0.99
16	A	1544	1321	3.71
17	A	1527	1307	0.08
18	A	1428	1222	7.07
19	A	1386	1186	0.33
20	A	1276	1092	0.26
21	A	1197	1025	0.07
22	A	1176	1007	1.76
23	A	1095	937	0.14
24	A	1063	910	0.71
25	A	1050	899	2.32
26	A	901	771	0.22
27	A	833	713	0.57
28	A	531	455	20.01
29	A	451	386	0.59
30	A	278	238	0.76
31	A	258	221	0.08
32	A	159	136	0.11
33	A	83	71	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.985	-0.053	-0.061
H2	2.084	-0.834	-0.810
H3	2.687	0.738	-0.306
H4	2.299	-0.482	0.892
C5	0.578	0.463	0.004
H6	0.430	1.447	0.421
C7	-0.570	-0.502	0.097
H8	-0.543	-1.012	1.064
H9	-0.444	-1.282	-0.651
C10	-1.936	0.163	-0.079
H11	-2.102	0.922	0.679
H12	-2.013	0.642	-1.051
H13	-2.738	-0.565	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0870	1.0852	1.0917	1.5001	2.2136	2.5993	2.9281	2.7861	3.9271	4.2663	4.1771	4.7512
H2	1.0870		1.7573	1.7520	2.1473	3.0745	2.8245	3.2314	2.5725	4.2054	4.7772	4.3611	4.8967
H3	1.0852	1.7573		1.7540	2.1492	2.4750	3.5081	3.9201	3.7422	4.6639	4.8922	4.7594	5.5873
H4	1.0917	1.7520	1.7540		2.1552	2.7270	2.9774	2.8955	3.2478	4.3926	4.6242	4.8614	5.1159
C5	1.5001	2.1473	2.1492	2.1552		1.0791	1.5022	2.1338	2.1257	2.5331	2.8014	2.8030	3.4714
H6	2.2136	3.0745	2.4750	2.7270	1.0791		2.2135	2.7205	3.0595	2.7378	2.5978	2.9634	3.7759
C7	2.5993	2.8245	3.5081	2.9774	1.5022	2.2135		1.0934	1.0889	1.5289	2.1707	2.1694	2.1708
H8	2.9281	3.2314	3.9201	2.8955	2.1338	2.7205	1.0934		1.7389	2.1511	2.5139	3.0607	2.4798
H9	2.7861	2.5725	3.7422	3.2478	2.1257	3.0595	1.0889	1.7389		2.1541	3.0625	2.5146	2.4899
C10	3.9271	4.2054	4.6639	4.3926	2.5331	2.7378	1.5289	2.1511	2.1541		1.0866	1.0859	1.0858
H11	4.2663	4.7772	4.8922	4.6242	2.8014	2.5978	2.1707	2.5139	3.0625	1.0866		1.7552	1.7547
H12	4.1771	4.3611	4.7594	4.8614	2.8030	2.9634	2.1694	3.0607	2.5146	1.0859	1.7552		1.7569
H13	4.7512	4.8967	5.5873	5.1159	3.4714	3.7759	2.1708	2.4798	2.4899	1.0858	1.7547	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.307	C1	C5	C7	119.946
H2	C1	H3	107.994	H2	C1	H4	107.063
H2	C1	C5	111.199	H3	C1	H4	107.361
H3	C1	C5	111.459	H4	C1	C5	111.548
C5	C7	H8	109.590	C5	C7	H9	109.214
C5	C7	C10	113.378	H6	C5	C7	117.136
C7	C10	H11	111.059	C7	C10	H12	110.998
C7	C10	H13	111.112	H8	C7	H9	105.658
H8	C7	C10	109.108	H9	C7	C10	109.604
H11	C10	H12	107.777	H11	C10	H13	107.749
H12	C10	H13	107.995

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl 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	-0.496
2	H	0.130
3	H	0.135
4	H	0.129
5	C	-0.004
6	H	0.125
7	C	-0.229
8	H	0.126
9	H	0.126
10	C	-0.425
11	H	0.123
12	H	0.132
13	H	0.127

<r²>	116.867
(<r²>)^1/2	10.811

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

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

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)