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	hartrees
Energy at 0K	-27.935898
Energy at 298.15K	-27.944273
Nuclear repulsion energy	69.976470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3029	58.17
2	A	3070	2992	53.24
3	A	3065	2987	56.12
4	A	3063	2984	40.88
5	A	2990	2913	53.89
6	A	2982	2906	44.14
7	A	2956	2880	40.44
8	A	2915	2841	71.00
9	A	2893	2820	52.90
10	A	1525	1487	5.67
11	A	1521	1482	8.34
12	A	1513	1475	6.71
13	A	1502	1463	1.61
14	A	1500	1461	9.37
15	A	1432	1395	11.07
16	A	1428	1391	0.04
17	A	1404	1368	0.16
18	A	1318	1284	5.99
19	A	1270	1238	0.06
20	A	1182	1152	0.36
21	A	1130	1101	0.16
22	A	1074	1047	0.65
23	A	1026	1000	0.05
24	A	994	969	4.65
25	A	986	961	2.15
26	A	840	819	0.26
27	A	777	757	1.59
28	A	424	413	0.16
29	A	346	337	28.55
30	A	254	248	2.24
31	A	228	222	0.54
32	A	92	89	0.75
33	A	48	47	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.021	-0.030	-0.050
H2	2.143	-0.790	-0.839
H3	2.721	0.789	-0.258
H4	2.349	-0.508	0.893
C5	0.591	0.460	0.030
H6	0.399	1.515	0.240
C7	-0.572	-0.514	0.074
H8	-0.546	-1.092	1.021
H9	-0.449	-1.269	-0.724
C10	-1.960	0.167	-0.063
H11	-2.122	0.894	0.745
H12	-2.040	0.703	-1.018
H13	-2.771	-0.572	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1023	1.0975	1.1076	1.5142	2.2595	2.6409	2.9776	2.8446	3.9860	4.3184	4.2392	4.8230
H2	1.1023		1.7797	1.7674	2.1742	3.0859	2.8775	3.2835	2.6384	4.2838	4.8510	4.4454	4.9869
H3	1.0975	1.7797		1.7744	2.1749	2.4837	3.5572	3.9812	3.8086	4.7262	4.9466	4.8225	5.6636
H4	1.1076	1.7674	1.7744		2.1852	2.8856	3.0337	2.9561	3.3200	4.4650	4.6875	4.9385	5.2011
C5	1.5142	2.1742	2.1749	2.1852		1.0933	1.5173	2.1639	2.1537	2.5690	2.8384	2.8425	3.5170
H6	2.2595	3.0859	2.4837	2.8856	1.0933		2.2559	2.8811	3.0662	2.7338	2.6446	2.8620	3.8044
C7	2.6409	2.8775	3.5572	3.0337	1.5173	2.2559		1.1096	1.1050	1.5520	2.1987	2.1979	2.2019
H8	2.9776	3.2835	3.9812	2.9561	2.1639	2.8811	1.1096		1.7560	2.1811	2.5495	3.1004	2.5101
H9	2.8446	2.6384	3.8086	3.3200	2.1537	3.0662	1.1050	1.7560		2.1865	3.1038	2.5514	2.5248
C10	3.9860	4.2838	4.7262	4.4650	2.5690	2.7338	1.5520	2.1811	2.1865		1.0993	1.0985	1.0984
H11	4.3184	4.8510	4.9466	4.6875	2.8384	2.6446	2.1987	2.5495	3.1038	1.0993		1.7759	1.7762
H12	4.2392	4.4454	4.8225	4.9385	2.8425	2.8620	2.1979	3.1004	2.5514	1.0985	1.7759		1.7779
H13	4.8230	4.9869	5.6636	5.2011	3.5170	3.8044	2.2019	2.5101	2.5248	1.0984	1.7762	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	119.236	C1	C5	C7	121.182
H2	C1	H3	107.998	H2	C1	H4	106.213
H2	C1	C5	111.421	H3	C1	H4	107.162
H3	C1	C5	111.776	H4	C1	C5	111.979
C5	C7	H8	109.948	C5	C7	H9	109.425
C5	C7	C10	113.644	H6	C5	C7	118.664
C7	C10	H11	110.901	C7	C10	H12	110.883
C7	C10	H13	111.207	H8	C7	H9	104.916
H8	C7	C10	108.933	H9	C7	C10	109.609
H11	C10	H12	107.809	H11	C10	H13	107.848
H12	C10	H13	108.052

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	-0.539
2	H	0.150
3	H	0.152
4	H	0.149
5	C	-0.001
6	H	0.117
7	C	-0.246
8	H	0.133
9	H	0.134
10	C	-0.481
11	H	0.143
12	H	0.147
13	H	0.142

	x	y	z	Total
	0.065	-0.162	0.152	0.231
CHELPG
AIM
ESP

	x	y	z
x	8.212	0.006	-0.009
y	0.006	6.979	-0.003
z	-0.009	-0.003	6.094

<r²>	101.431
(<r²>)^1/2	10.071

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)