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	hartrees
Energy at 0K	-157.810765
Energy at 298.15K	-157.819207
Nuclear repulsion energy	121.739966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3051	28.25
2	A	3107	2996	34.87
3	A	3101	2990	36.69
4	A	3099	2988	27.97
5	A	3035	2926	32.23
6	A	3029	2921	36.16
7	A	2997	2890	29.48
8	A	2950	2845	49.87
9	A	2923	2819	43.32
10	A	1509	1455	4.82
11	A	1503	1449	7.99
12	A	1489	1436	7.10
13	A	1478	1425	8.15
14	A	1472	1419	0.54
15	A	1421	1370	3.49
16	A	1417	1366	2.00
17	A	1405	1355	0.87
18	A	1314	1267	7.12
19	A	1268	1222	0.14
20	A	1181	1139	0.26
21	A	1131	1091	0.49
22	A	1070	1031	0.96
23	A	1028	991	0.15
24	A	988	953	3.03
25	A	974	939	1.56
26	A	849	818	0.27
27	A	768	741	0.98
28	A	430	415	0.18
29	A	379	365	28.31
30	A	258	249	1.98
31	A	235	227	0.52
32	A	110	106	0.38
33	A	60	58	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.990	-0.044	-0.057
H2	2.100	-0.811	-0.836
H3	2.691	0.767	-0.279
H4	2.328	-0.513	0.884
C5	0.582	0.446	0.036
H6	0.404	1.487	0.299
C7	-0.571	-0.505	0.079
H8	-0.553	-1.074	1.029
H9	-0.444	-1.270	-0.704
C10	-1.942	0.168	-0.070
H11	-2.105	0.905	0.725
H12	-2.020	0.689	-1.030
H13	-2.753	-0.566	-0.016

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0991	1.0948	1.1052	1.4931	2.2325	2.6053	2.9504	2.8012	3.9370	4.2755	4.1908	4.7716
H2	1.0991		1.7752	1.7606	2.1550	3.0736	2.8393	3.2532	2.5884	4.2282	4.8024	4.3890	4.9277
H3	1.0948	1.7752		1.7675	2.1566	2.4666	3.5196	3.9526	3.7632	4.6761	4.9023	4.7715	5.6112
H4	1.1052	1.7606	1.7675		2.1653	2.8365	3.0088	2.9387	3.2837	4.4280	4.6578	4.9012	5.1610
C5	1.4931	2.1550	2.1566	2.1653		1.0887	1.4952	2.1407	2.1320	2.5412	2.8119	2.8229	3.4856
H6	2.2325	3.0736	2.4666	2.8365	1.0887		2.2291	2.8293	3.0543	2.7166	2.6108	2.8778	3.7791
C7	2.6053	2.8393	3.5196	3.0088	1.4952	2.2291		1.1073	1.1017	1.5345	2.1820	2.1816	2.1853
H8	2.9504	3.2532	3.9526	2.9387	2.1407	2.8293	1.1073		1.7476	2.1630	2.5336	3.0828	2.4887
H9	2.8012	2.5884	3.7632	3.2837	2.1320	3.0543	1.1017	1.7476		2.1705	3.0871	2.5358	2.5099
C10	3.9370	4.2282	4.6761	4.4280	2.5412	2.7166	1.5345	2.1630	2.1705		1.0962	1.0956	1.0951
H11	4.2755	4.8024	4.9023	4.6578	2.8119	2.6108	2.1820	2.5336	3.0871	1.0962		1.7698	1.7697
H12	4.1908	4.3890	4.7715	4.9012	2.8229	2.8778	2.1816	3.0828	2.5358	1.0956	1.7698		1.7721
H13	4.7716	4.9277	5.6112	5.1610	3.4856	3.7791	2.1853	2.4887	2.5099	1.0951	1.7697	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.863	C1	C5	C7	121.342
H2	C1	H3	108.026	H2	C1	H4	106.018
H2	C1	C5	111.568	H3	C1	H4	106.915
H3	C1	C5	111.967	H4	C1	C5	112.023
C5	C7	H8	109.789	C5	C7	H9	109.435
C5	C7	C10	114.014	H6	C5	C7	118.387
C7	C10	H11	110.981	C7	C10	H12	110.986
C7	C10	H13	111.313	H8	C7	H9	104.579
H8	C7	C10	108.846	H9	C7	C10	109.752
H11	C10	H12	107.704	H11	C10	H13	107.720
H12	C10	H13	107.981

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

using model chemistry: B3LYP/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	ESP
1	C	-0.635	-0.339
2	H	0.150	0.096
3	H	0.151	0.107
4	H	0.153	0.101
5	C	0.104	-0.107
6	H	0.127	0.079
7	C	-0.225	0.080
8	H	0.145	0.023
9	H	0.141	0.036
10	C	-0.553	-0.288
11	H	0.146	0.078
12	H	0.153	0.062
13	H	0.143	0.072

	x	y	z	Total
	0.065	-0.209	0.187	0.288
CHELPG
AIM
ESP	0.084	-0.235	0.169	0.301

	x	y	z
x	8.520	-0.056	0.015
y	-0.056	7.038	-0.100
z	0.015	-0.100	6.390

<r²>	117.657
(<r²>)^1/2	10.847

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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