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	hartrees
Energy at 0K	-27.976413
Energy at 298.15K	-27.984812
Nuclear repulsion energy	70.208600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3029	47.88
2	A	3083	2988	50.75
3	A	3077	2983	54.75
4	A	3074	2980	36.34
5	A	3014	2921	36.08
6	A	3012	2920	51.49
7	A	2987	2896	31.62
8	A	2934	2844	65.04
9	A	2910	2821	50.91
10	A	1514	1468	3.96
11	A	1508	1462	7.00
12	A	1499	1453	4.91
13	A	1487	1442	7.05
14	A	1484	1438	0.90
15	A	1420	1376	3.77
16	A	1417	1374	0.56
17	A	1401	1359	0.19
18	A	1304	1264	9.95
19	A	1268	1229	0.20
20	A	1169	1133	0.30
21	A	1113	1079	0.12
22	A	1064	1031	0.81
23	A	1012	981	0.11
24	A	976	946	2.45
25	A	967	938	1.68
26	A	834	809	0.31
27	A	760	737	0.95
28	A	419	406	0.26
29	A	381	369	23.56
30	A	253	245	1.67
31	A	229	222	0.16
32	A	111	107	0.16
33	A	60	58	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.009	-0.031	-0.067
H2	2.112	-0.815	-0.832
H3	2.703	0.781	-0.317
H4	2.362	-0.477	0.883
C5	0.587	0.459	0.035
H6	0.409	1.498	0.322
C7	-0.569	-0.508	0.098
H8	-0.558	-1.047	1.067
H9	-0.434	-1.293	-0.665
C10	-1.949	0.165	-0.084
H11	-2.123	0.924	0.691
H12	-2.019	0.662	-1.060
H13	-2.762	-0.571	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1009	1.0974	1.1072	1.5068	2.2461	2.6269	2.9845	2.8137	3.9629	4.3075	4.2061	4.8013
H2	1.1009		1.7788	1.7661	2.1676	3.0949	2.8543	3.2844	2.5952	4.2439	4.8243	4.3930	4.9469
H3	1.0974	1.7788		1.7718	2.1691	2.4864	3.5415	3.9868	3.7766	4.6989	4.9322	4.7819	5.6376
H4	1.1072	1.7661	1.7718		2.1784	2.8334	3.0352	2.9815	3.2988	4.4651	4.7027	4.9266	5.2040
C5	1.5068	2.1676	2.1691	2.1784		1.0924	1.5084	2.1550	2.1448	2.5563	2.8269	2.8345	3.5042
H6	2.2461	3.0949	2.4864	2.8334	1.0924		2.2426	2.8228	3.0774	2.7395	2.6226	2.9163	3.8015
C7	2.6269	2.8543	3.5415	3.0352	1.5084	2.2426		1.1090	1.1031	1.5457	2.1940	2.1935	2.1966
H8	2.9845	3.2844	3.9868	2.9815	2.1550	2.8228	1.1090		1.7537	2.1742	2.5442	3.0951	2.5024
H9	2.8137	2.5952	3.7766	3.2988	2.1448	3.0774	1.1031	1.7537		2.1812	3.0990	2.5476	2.5215
C10	3.9629	4.2439	4.6989	4.4651	2.5563	2.7395	1.5457	2.1742	2.1812		1.0986	1.0978	1.0979
H11	4.3075	4.8243	4.9322	4.7027	2.8269	2.6226	2.1940	2.5442	3.0990	1.0986		1.7736	1.7737
H12	4.2061	4.3930	4.7819	4.9266	2.8345	2.9163	2.1935	3.0951	2.5476	1.0978	1.7736		1.7763
H13	4.8013	4.9469	5.6376	5.2040	3.5042	3.8015	2.1966	2.5024	2.5215	1.0979	1.7737	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.704	C1	C5	C7	121.201
H2	C1	H3	108.027	H2	C1	H4	106.229
H2	C1	C5	111.503	H3	C1	H4	106.962
H3	C1	C5	111.834	H4	C1	C5	111.983
C5	C7	H8	109.901	C5	C7	H9	109.443
C5	C7	C10	113.642	H6	C5	C7	118.265
C7	C10	H11	111.008	C7	C10	H12	111.013
C7	C10	H13	111.256	H8	C7	H9	104.892
H8	C7	C10	108.860	H9	C7	C10	109.734
H11	C10	H12	107.698	H11	C10	H13	107.711
H12	C10	H13	107.998

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

using model chemistry: B3LYP/CEP-121G*

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	-0.535
2	H	0.163
3	H	0.170
4	H	0.159
5	C	-0.121
6	H	0.148
7	C	-0.233
8	H	0.146
9	H	0.150
10	C	-0.533
11	H	0.156
12	H	0.162
13	H	0.166

	x	y	z	Total
	0.067	-0.162	0.184	0.254
CHELPG
AIM
ESP

	x	y	z
x	8.525	0.001	-0.019
y	0.001	7.040	0.007
z	-0.019	0.007	6.211

<r²>	100.718
(<r²>)^1/2	10.036

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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