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	hartrees
Energy at 0K	-157.568717
Energy at 298.15K	-157.577302
HF Energy	-157.403842
Nuclear repulsion energy	121.987368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3038	31.28
2	A	3158	2997	32.83
3	A	3151	2991	36.72
4	A	3144	2984	23.84
5	A	3089	2932	29.77
6	A	3080	2923	28.96
7	A	3057	2902	24.65
8	A	3004	2851	40.14
9	A	2975	2824	37.38
10	A	1556	1477	3.11
11	A	1549	1470	5.46
12	A	1540	1462	4.08
13	A	1528	1450	5.29
14	A	1525	1447	0.87
15	A	1463	1388	2.27
16	A	1458	1384	1.31
17	A	1446	1373	0.30
18	A	1348	1280	9.18
19	A	1304	1238	0.06
20	A	1211	1149	0.43
21	A	1160	1101	0.14
22	A	1105	1049	0.77
23	A	1051	998	0.15
24	A	1009	958	2.54
25	A	1001	950	2.75
26	A	866	822	0.22
27	A	788	748	1.36
28	A	435	413	2.66
29	A	427	405	16.89
30	A	266	253	1.18
31	A	242	230	0.02
32	A	126	120	0.04
33	A	69	65	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.984	-0.047	-0.072
H2	2.067	-0.836	-0.828
H3	2.675	0.756	-0.341
H4	2.340	-0.479	0.877
C5	0.578	0.450	0.039
H6	0.417	1.464	0.400
C7	-0.571	-0.506	0.103
H8	-0.565	-1.033	1.073
H9	-0.433	-1.290	-0.653
C10	-1.934	0.167	-0.089
H11	-2.105	0.929	0.678
H12	-1.990	0.659	-1.065
H13	-2.748	-0.560	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0960	1.0938	1.1018	1.4949	2.2270	2.6016	2.9628	2.7795	3.9230	4.2698	4.1558	4.7598
H2	1.0960		1.7731	1.7629	2.1501	3.0854	2.8168	3.2522	2.5470	4.1899	4.7736	4.3298	4.8889
H3	1.0938	1.7731		1.7668	2.1534	2.4802	3.5117	3.9626	3.7351	4.6533	4.8911	4.7221	5.5900
H4	1.1018	1.7629	1.7668		2.1608	2.7749	3.0123	2.9637	3.2697	4.4287	4.6667	4.8796	5.1686
C5	1.4949	2.1501	2.1534	2.1608		1.0878	1.4966	2.1392	2.1290	2.5308	2.7995	2.8030	3.4771
H6	2.2270	3.0854	2.4802	2.7749	1.0878		2.2236	2.7661	3.0687	2.7283	2.5930	2.9300	3.7809
C7	2.6016	2.8168	3.5117	3.0123	1.4966	2.2236		1.1037	1.0983	1.5319	2.1775	2.1756	2.1817
H8	2.9628	3.2522	3.9626	2.9637	2.1392	2.7661	1.1037		1.7502	2.1600	2.5250	3.0761	2.4904
H9	2.7795	2.5470	3.7351	3.2697	2.1290	3.0687	1.0983	1.7502		2.1664	3.0807	2.5278	2.5067
C10	3.9230	4.1899	4.6533	4.4287	2.5308	2.7283	1.5319	2.1600	2.1664		1.0945	1.0937	1.0939
H11	4.2698	4.7736	4.8911	4.6667	2.7995	2.5930	2.1775	2.5250	3.0807	1.0945		1.7678	1.7684
H12	4.1558	4.3298	4.7221	4.8796	2.8030	2.9300	2.1756	3.0761	2.5278	1.0937	1.7678		1.7710
H13	4.7598	4.8889	5.5900	5.1686	3.4771	3.7809	2.1817	2.4904	2.5067	1.0939	1.7684	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.298	C1	C5	C7	120.839
H2	C1	H3	108.136	H2	C1	H4	106.667
H2	C1	C5	111.238	H3	C1	H4	107.167
H3	C1	C5	111.642	H4	C1	C5	111.743
C5	C7	H8	109.782	C5	C7	H9	109.295
C5	C7	C10	113.367	H6	C5	C7	117.854
C7	C10	H11	110.910	C7	C10	H12	110.816
C7	C10	H13	111.280	H8	C7	H9	105.276
H8	C7	C10	108.997	H9	C7	C10	109.810
H11	C10	H12	107.778	H11	C10	H13	107.811
H12	C10	H13	108.104

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.488
2	H	0.155
3	H	0.159
4	H	0.155
5	C	-0.115
6	H	0.141
7	C	-0.291
8	H	0.146
9	H	0.146
10	C	-0.462
11	H	0.149
12	H	0.155
13	H	0.150

	x	y	z
x	7.332	0.047	-0.055
y	0.047	6.064	0.092
z	-0.055	0.092	5.286

<r²>	116.628
(<r²>)^1/2	10.799

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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