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	hartrees
Energy at 0K	-157.690956
Energy at 298.15K	-157.699406
HF Energy	-157.690956
Nuclear repulsion energy	122.175721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3027	27.49
2	A	3160	2993	25.89
3	A	3156	2989	30.46
4	A	3145	2978	17.66
5	A	3092	2928	24.75
6	A	3081	2918	25.26
7	A	3067	2905	22.74
8	A	3018	2858	33.79
9	A	2990	2832	32.79
10	A	1540	1458	3.21
11	A	1529	1448	6.46
12	A	1523	1443	4.43
13	A	1510	1430	4.16
14	A	1508	1428	3.15
15	A	1453	1376	1.33
16	A	1440	1364	4.04
17	A	1429	1353	0.17
18	A	1328	1257	7.36
19	A	1287	1219	0.15
20	A	1202	1138	0.51
21	A	1157	1095	0.13
22	A	1088	1031	0.42
23	A	1057	1001	0.25
24	A	995	943	2.61
25	A	988	935	3.42
26	A	866	820	0.19
27	A	778	736	1.55
28	A	431	408	0.88
29	A	402	381	16.86
30	A	251	238	1.29
31	A	232	220	0.17
32	A	98	93	0.07
33	A	63	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.977	-0.046	-0.069
H2	2.062	-0.835	-0.826
H3	2.672	0.756	-0.332
H4	2.325	-0.481	0.882
C5	0.573	0.453	0.031
H6	0.409	1.462	0.404
C7	-0.568	-0.509	0.101
H8	-0.558	-1.037	1.070
H9	-0.430	-1.290	-0.659
C10	-1.926	0.167	-0.087
H11	-2.090	0.929	0.683
H12	-1.981	0.661	-1.062
H13	-2.743	-0.557	-0.023

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0966	1.0939	1.1018	1.4930	2.2261	2.5920	2.9497	2.7730	3.9090	4.2494	4.1413	4.7479
H2	1.0966		1.7739	1.7640	2.1471	3.0853	2.8076	3.2402	2.5390	4.1781	4.7569	4.3170	4.8798
H3	1.0939	1.7739		1.7678	2.1516	2.4822	3.5051	3.9512	3.7309	4.6426	4.8727	4.7111	5.5812
H4	1.1018	1.7640	1.7678		2.1596	2.7703	2.9964	2.9414	3.2588	4.4080	4.6390	4.8603	5.1489
C5	1.4930	2.1471	2.1516	2.1596		1.0879	1.4941	2.1396	2.1268	2.5187	2.7832	2.7862	3.4677
H6	2.2261	3.0853	2.4822	2.7703	1.0879		2.2204	2.7610	3.0675	2.7152	2.5712	2.9162	3.7683
C7	2.5920	2.8076	3.5051	2.9964	1.4941	2.2204		1.1039	1.0990	1.5287	2.1729	2.1717	2.1795
H8	2.9497	3.2402	3.9512	2.9414	2.1396	2.7610	1.1039		1.7527	2.1592	2.5222	3.0747	2.4908
H9	2.7730	2.5390	3.7309	3.2588	2.1268	3.0675	1.0990	1.7527		2.1655	3.0789	2.5242	2.5082
C10	3.9090	4.1781	4.6426	4.4080	2.5187	2.7152	1.5287	2.1592	2.1655		1.0951	1.0943	1.0939
H11	4.2494	4.7569	4.8727	4.6390	2.7832	2.5712	2.1729	2.5222	3.0789	1.0951		1.7689	1.7702
H12	4.1413	4.3170	4.7111	4.8603	2.7862	2.9162	2.1717	3.0747	2.5242	1.0943	1.7689		1.7731
H13	4.7479	4.8798	5.5812	5.1489	3.4677	3.7683	2.1795	2.4908	2.5082	1.0939	1.7702	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.358	C1	C5	C7	120.387
H2	C1	H3	108.157	H2	C1	H4	106.714
H2	C1	C5	111.090	H3	C1	H4	107.239
H3	C1	C5	111.621	H4	C1	C5	111.783
C5	C7	H8	109.976	C5	C7	H9	109.257
C5	C7	C10	112.859	H6	C5	C7	117.763
C7	C10	H11	110.734	C7	C10	H12	110.684
C7	C10	H13	111.327	H8	C7	H9	105.434
H8	C7	C10	109.136	H9	C7	C10	109.914
H11	C10	H12	107.793	H11	C10	H13	107.929
H12	C10	H13	108.244

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

using model chemistry: M06-2X/6-31G*

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	-0.516
2	H	0.162
3	H	0.168
4	H	0.163
5	C	-0.107
6	H	0.142
7	C	-0.316
8	H	0.155
9	H	0.153
10	C	-0.482
11	H	0.157
12	H	0.162
13	H	0.159

	x	y	z	Total
	0.070	-0.121	0.185	0.232
CHELPG
AIM
ESP

	x	y	z
x	7.382	0.038	-0.053
y	0.038	6.159	0.108
z	-0.053	0.108	5.365

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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