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	hartrees
Energy at 0K	-156.678661
Energy at 298.15K	-156.687603
Nuclear repulsion energy	121.958250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2828	49.95
2	A	3247	2795	49.50
3	A	3245	2793	22.23
4	A	3242	2791	58.86
5	A	3207	2760	41.81
6	A	3177	2734	16.33
7	A	3172	2730	43.40
8	A	3138	2701	52.36
9	A	3117	2683	44.42
10	A	1601	1378	3.15
11	A	1593	1371	6.09
12	A	1586	1365	3.96
13	A	1581	1361	3.76
14	A	1578	1358	2.50
15	A	1541	1326	0.25
16	A	1522	1310	2.49
17	A	1505	1296	0.18
18	A	1411	1215	8.88
19	A	1377	1185	0.10
20	A	1267	1090	0.28
21	A	1197	1030	0.01
22	A	1168	1006	1.84
23	A	1095	942	0.21
24	A	1056	909	1.56
25	A	1039	894	1.84
26	A	899	774	0.23
27	A	829	714	0.72
28	A	542	467	15.05
29	A	451	388	0.33
30	A	279	240	0.51
31	A	264	227	0.00
32	A	160	138	0.10
33	A	85	73	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.986	-0.053	-0.061
H2	2.084	-0.852	-0.801
H3	2.690	0.738	-0.322
H4	2.303	-0.468	0.905
C5	0.578	0.463	-0.001
H6	0.432	1.449	0.432
C7	-0.571	-0.500	0.098
H8	-0.541	-1.009	1.073
H9	-0.445	-1.290	-0.650
C10	-1.936	0.162	-0.080
H11	-2.104	0.927	0.683
H12	-2.014	0.644	-1.058
H13	-2.743	-0.570	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0936	1.0918	1.0981	1.5000	2.2164	2.6004	2.9295	2.7903	3.9277	4.2709	4.1803	4.7567
H2	1.0936		1.7682	1.7624	2.1530	3.0893	2.8256	3.2291	2.5714	4.2085	4.7865	4.3700	4.9009
H3	1.0918	1.7682		1.7640	2.1542	2.4850	3.5141	3.9297	3.7490	4.6688	4.9026	4.7625	5.5978
H4	1.0981	1.7624	1.7640		2.1595	2.7203	2.9861	2.9005	3.2633	4.3978	4.6287	4.8710	5.1275
C5	1.5000	2.1530	2.1542	2.1595		1.0870	1.5025	2.1381	2.1309	2.5336	2.8071	2.8050	3.4778
H6	2.2164	3.0893	2.4850	2.7203	1.0870		2.2168	2.7197	3.0727	2.7433	2.6013	2.9747	3.7869
C7	2.6004	2.8256	3.5141	2.9861	1.5025	2.2168		1.1001	1.0957	1.5271	2.1744	2.1732	2.1746
H8	2.9295	3.2291	3.9297	2.9005	2.1381	2.7197	1.1001		1.7480	2.1551	2.5188	3.0719	2.4875
H9	2.7903	2.5714	3.7490	3.2633	2.1309	3.0727	1.0957	1.7480		2.1581	3.0735	2.5233	2.4939
C10	3.9277	4.2085	4.6688	4.3978	2.5336	2.7433	1.5271	2.1551	2.1581		1.0933	1.0927	1.0922
H11	4.2709	4.7865	4.9026	4.6287	2.8071	2.6013	2.1744	2.5188	3.0735	1.0933		1.7654	1.7653
H12	4.1803	4.3700	4.7625	4.8710	2.8050	2.9747	2.1732	3.0719	2.5233	1.0927	1.7654		1.7675
H13	4.7567	4.9009	5.5978	5.1275	3.4778	3.7869	2.1746	2.4875	2.4939	1.0922	1.7653	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.010	C1	C5	C7	120.019
H2	C1	H3	108.016	H2	C1	H4	107.055
H2	C1	C5	111.263	H3	C1	H4	107.318
H3	C1	C5	111.468	H4	C1	C5	111.503
C5	C7	H8	109.513	C5	C7	H9	109.202
C5	C7	C10	113.502	H6	C5	C7	116.845
C7	C10	H11	111.075	C7	C10	H12	111.018
C7	C10	H13	111.152	H8	C7	H9	105.519
H8	C7	C10	109.155	H9	C7	C10	109.641
H11	C10	H12	107.718	H11	C10	H13	107.742
H12	C10	H13	107.981

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

using model chemistry: ROHF/cc-pVDZ

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	-0.001
2	H	0.032
3	H	0.036
4	H	0.033
5	C	-0.176
6	H	0.027
7	C	-0.060
8	H	0.029
9	H	0.027
10	C	-0.037
11	H	0.028
12	H	0.033
13	H	0.028

<r²>	116.970
(<r²>)^1/2	10.815

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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