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	hartrees
Energy at 0K	-157.747595
Energy at 298.15K	-157.756078
Nuclear repulsion energy	122.025602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3045	29.09
2	A	3136	3006	29.74
3	A	3129	2999	34.53
4	A	3121	2992	21.28
5	A	3059	2932	29.22
6	A	3052	2925	30.51
7	A	3028	2902	25.62
8	A	2975	2851	43.30
9	A	2948	2825	36.27
10	A	1514	1451	3.49
11	A	1506	1443	6.24
12	A	1494	1432	4.93
13	A	1483	1421	6.36
14	A	1476	1415	0.53
15	A	1430	1370	1.39
16	A	1419	1360	3.65
17	A	1406	1347	0.69
18	A	1313	1259	7.84
19	A	1272	1219	0.06
20	A	1187	1138	0.42
21	A	1145	1098	0.29
22	A	1073	1028	0.59
23	A	1042	999	0.20
24	A	988	947	4.55
25	A	973	932	2.48
26	A	856	820	0.26
27	A	768	736	1.84
28	A	429	411	0.20
29	A	404	387	19.88
30	A	260	249	1.24
31	A	237	227	0.04
32	A	112	107	0.05
33	A	63	61	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.982	-0.043	-0.072
H2	2.070	-0.833	-0.829
H3	2.671	0.763	-0.343
H4	2.357	-0.479	0.871
C5	0.579	0.442	0.052
H6	0.409	1.472	0.361
C7	-0.572	-0.505	0.098
H8	-0.573	-1.055	1.058
H9	-0.436	-1.285	-0.667
C10	-1.931	0.169	-0.087
H11	-2.105	0.921	0.691
H12	-1.990	0.675	-1.056
H13	-2.749	-0.557	-0.035

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0979	1.0946	1.1042	1.4886	2.2260	2.6007	2.9706	2.7821	3.9188	4.2676	4.1542	4.7584
H2	1.0979		1.7733	1.7598	2.1501	3.0801	2.8190	3.2548	2.5512	4.1913	4.7770	4.3370	4.8916
H3	1.0946	1.7733		1.7644	2.1524	2.4727	3.5099	3.9734	3.7349	4.6474	4.8891	4.7157	5.5865
H4	1.1042	1.7598	1.7644		2.1628	2.8039	3.0300	2.9922	3.2890	4.4420	4.6806	4.8932	5.1866
C5	1.4886	2.1501	2.1524	2.1628		1.0888	1.4916	2.1398	2.1283	2.5295	2.8009	2.8080	3.4760
H6	2.2260	3.0801	2.4727	2.8039	1.0888		2.2226	2.7989	3.0610	2.7154	2.5946	2.8973	3.7739
C7	2.6007	2.8190	3.5099	3.0300	1.4916	2.2226		1.1066	1.1008	1.5286	2.1765	2.1759	2.1814
H8	2.9706	3.2548	3.9734	2.9922	2.1398	2.7989	1.1066		1.7461	2.1576	2.5277	3.0775	2.4857
H9	2.7821	2.5512	3.7349	3.2890	2.1283	3.0610	1.1008	1.7461		2.1654	3.0821	2.5317	2.5062
C10	3.9188	4.1913	4.6474	4.4420	2.5295	2.7154	1.5286	2.1576	2.1654		1.0956	1.0948	1.0945
H11	4.2676	4.7770	4.8891	4.6806	2.8009	2.5946	2.1765	2.5277	3.0821	1.0956		1.7674	1.7679
H12	4.1542	4.3370	4.7157	4.8932	2.8080	2.8973	2.1759	3.0775	2.5317	1.0948	1.7674		1.7709
H13	4.7584	4.8916	5.5865	5.1866	3.4760	3.7739	2.1814	2.4857	2.5062	1.0945	1.7679	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.640	C1	C5	C7	121.537
H2	C1	H3	107.953	H2	C1	H4	106.093
H2	C1	C5	111.569	H3	C1	H4	106.724
H3	C1	C5	111.960	H4	C1	C5	112.207
C5	C7	H8	110.002	C5	C7	H9	109.440
C5	C7	C10	113.754	H6	C5	C7	118.098
C7	C10	H11	110.998	C7	C10	H12	110.996
C7	C10	H13	111.458	H8	C7	H9	104.564
H8	C7	C10	108.870	H9	C7	C10	109.808
H11	C10	H12	107.588	H11	C10	H13	107.656
H12	C10	H13	107.977

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

using model chemistry: B3PW91/6-31G**

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	-0.417
2	H	0.132
3	H	0.135
4	H	0.134
5	C	-0.091
6	H	0.111
7	C	-0.251
8	H	0.127
9	H	0.125
10	C	-0.392
11	H	0.128
12	H	0.134
13	H	0.125

	x	y	z	Total
	0.067	-0.147	0.153	0.223
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	116.350
(<r²>)^1/2	10.787

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

using model chemistry: B3PW91/6-31G**

States and conformations

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