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	hartrees
Energy at 0K	-156.692203
Energy at 298.15K	-156.701040
Nuclear repulsion energy	122.153902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2971	42.07
2	A	3233	2928	47.41
3	A	3229	2924	20.41
4	A	3228	2923	65.61
5	A	3188	2886	40.79
6	A	3164	2865	26.65
7	A	3160	2862	28.58
8	A	3117	2823	49.41
9	A	3096	2804	38.89
10	A	1622	1469	2.16
11	A	1615	1462	4.43
12	A	1607	1455	2.73
13	A	1600	1449	3.31
14	A	1598	1447	1.50
15	A	1542	1396	0.15
16	A	1536	1390	1.96
17	A	1520	1376	0.11
18	A	1422	1287	10.53
19	A	1383	1252	0.11
20	A	1268	1148	0.38
21	A	1189	1076	0.07
22	A	1168	1058	1.63
23	A	1088	986	0.17
24	A	1059	959	0.57
25	A	1047	948	2.29
26	A	893	808	0.24
27	A	828	750	0.65
28	A	485	439	13.90
29	A	445	403	1.45
30	A	275	249	0.73
31	A	259	234	0.02
32	A	145	132	0.07
33	A	77	70	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.987	-0.050	-0.064
H2	2.080	-0.837	-0.808
H3	2.679	0.744	-0.327
H4	2.321	-0.470	0.888
C5	0.578	0.455	0.019
H6	0.423	1.452	0.402
C7	-0.573	-0.505	0.097
H8	-0.555	-1.027	1.058
H9	-0.446	-1.281	-0.657
C10	-1.935	0.166	-0.082
H11	-2.102	0.918	0.685
H12	-2.003	0.657	-1.048
H13	-2.741	-0.559	-0.016

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0873	1.0854	1.0923	1.4993	2.2179	2.6061	2.9461	2.7913	3.9285	4.2683	4.1702	4.7557
H2	1.0873		1.7581	1.7514	2.1473	3.0742	2.8234	3.2350	2.5698	4.2021	4.7748	4.3547	4.8936
H3	1.0854	1.7581		1.7539	2.1489	2.4742	3.5101	3.9392	3.7389	4.6569	4.8899	4.7381	5.5831
H4	1.0923	1.7514	1.7539		2.1560	2.7445	3.0011	2.9352	3.2719	4.4115	4.6401	4.8698	5.1428
C5	1.4993	2.1473	2.1489	2.1560		1.0792	1.5016	2.1356	2.1262	2.5319	2.7998	2.8001	3.4705
H6	2.2179	3.0742	2.4742	2.7445	1.0792		2.2178	2.7448	3.0574	2.7296	2.5963	2.9360	3.7723
C7	2.6061	2.8234	3.5101	3.0011	1.5016	2.2178		1.0938	1.0892	1.5286	2.1697	2.1691	2.1708
H8	2.9461	3.2350	3.9392	2.9352	2.1356	2.7448	1.0938		1.7377	2.1507	2.5127	3.0605	2.4795
H9	2.7913	2.5698	3.7389	3.2719	2.1262	3.0574	1.0892	1.7377		2.1543	3.0622	2.5161	2.4892
C10	3.9285	4.2021	4.6569	4.4115	2.5319	2.7296	1.5286	2.1507	2.1543		1.0867	1.0861	1.0857
H11	4.2683	4.7748	4.8899	4.6401	2.7998	2.5963	2.1697	2.5127	3.0622	1.0867		1.7550	1.7554
H12	4.1702	4.3547	4.7381	4.8698	2.8001	2.9360	2.1691	3.0605	2.5161	1.0861	1.7550		1.7575
H13	4.7557	4.8936	5.5831	5.1428	3.4705	3.7723	2.1708	2.4795	2.4892	1.0857	1.7554	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.749	C1	C5	C7	120.554
H2	C1	H3	108.033	H2	C1	H4	106.943
H2	C1	C5	111.227	H3	C1	H4	107.301
H3	C1	C5	111.478	H4	C1	C5	111.634
C5	C7	H8	109.742	C5	C7	H9	109.267
C5	C7	C10	113.343	H6	C5	C7	117.551
C7	C10	H11	110.988	C7	C10	H12	110.981
C7	C10	H13	111.135	H8	C7	H9	105.503
H8	C7	C10	109.071	H9	C7	C10	109.618
H11	C10	H12	107.745	H11	C10	H13	107.803
H12	C10	H13	108.041

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

using model chemistry: HF/6-31G(2df,p)

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	-0.421
2	H	0.135
3	H	0.139
4	H	0.133
5	C	-0.117
6	H	0.125
7	C	-0.225
8	H	0.120
9	H	0.122
10	C	-0.407
11	H	0.130
12	H	0.134
13	H	0.131

	x	y	z	Total
	0.046	-0.117	0.196	0.233
CHELPG
AIM
ESP

	x	y	z
x	7.217	0.009	-0.038
y	0.009	6.047	0.093
z	-0.038	0.093	5.411

<r²>	116.650
(<r²>)^1/2	10.800

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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