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	hartrees
Energy at 0K	-157.735522
Energy at 298.15K	-157.744008
Nuclear repulsion energy	121.960703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3042	30.71
2	A	3136	3000	31.69
3	A	3129	2993	37.20
4	A	3120	2985	22.50
5	A	3061	2928	29.64
6	A	3056	2924	32.19
7	A	3030	2899	25.79
8	A	2976	2847	44.66
9	A	2947	2820	38.01
10	A	1531	1464	3.79
11	A	1523	1457	6.68
12	A	1513	1448	5.26
13	A	1501	1436	6.60
14	A	1496	1431	0.67
15	A	1440	1378	2.07
16	A	1434	1372	3.20
17	A	1422	1361	0.43
18	A	1325	1267	8.19
19	A	1283	1227	0.06
20	A	1195	1143	0.44
21	A	1151	1101	0.24
22	A	1083	1036	0.59
23	A	1046	1001	0.17
24	A	995	952	4.35
25	A	983	940	2.80
26	A	859	822	0.26
27	A	774	740	1.91
28	A	428	410	0.21
29	A	407	389	20.68
30	A	261	250	1.39
31	A	237	227	0.03
32	A	113	108	0.04
33	A	63	60	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.982	-0.043	-0.076
H2	2.067	-0.832	-0.836
H3	2.669	0.766	-0.350
H4	2.365	-0.479	0.865
C5	0.579	0.441	0.057
H6	0.411	1.467	0.379
C7	-0.573	-0.506	0.103
H8	-0.581	-1.050	1.067
H9	-0.435	-1.290	-0.658
C10	-1.931	0.170	-0.092
H11	-2.106	0.929	0.681
H12	-1.984	0.670	-1.066
H13	-2.750	-0.555	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0990	1.0959	1.1054	1.4893	2.2259	2.6028	2.9817	2.7814	3.9185	4.2696	4.1494	4.7597
H2	1.0990		1.7750	1.7619	2.1514	3.0829	2.8206	3.2680	2.5494	4.1878	4.7763	4.3264	4.8901
H3	1.0959	1.7750		1.7662	2.1534	2.4742	3.5118	3.9837	3.7355	4.6452	4.8879	4.7086	5.5862
H4	1.1054	1.7619	1.7662		2.1650	2.8007	3.0355	3.0078	3.2888	4.4489	4.6917	4.8953	5.1948
C5	1.4893	2.1514	2.1534	2.1650		1.0892	1.4922	2.1425	2.1298	2.5292	2.8001	2.8082	3.4766
H6	2.2259	3.0829	2.4742	2.8007	1.0892		2.2225	2.7923	3.0653	2.7184	2.5921	2.9089	3.7761
C7	2.6028	2.8206	3.5118	3.0355	1.4922	2.2225		1.1075	1.1015	1.5293	2.1778	2.1772	2.1821
H8	2.9817	3.2680	3.9837	3.0078	2.1425	2.7923	1.1075		1.7483	2.1578	2.5285	3.0788	2.4845
H9	2.7814	2.5494	3.7355	3.2888	2.1298	3.0653	1.1015	1.7483		2.1658	3.0836	2.5314	2.5068
C10	3.9185	4.1878	4.6452	4.4489	2.5292	2.7184	1.5293	2.1578	2.1658		1.0967	1.0958	1.0956
H11	4.2696	4.7763	4.8879	4.6917	2.8001	2.5921	2.1778	2.5285	3.0836	1.0967		1.7695	1.7700
H12	4.1494	4.3264	4.7086	4.8953	2.8082	2.9089	2.1772	3.0788	2.5314	1.0958	1.7695		1.7730
H13	4.7597	4.8901	5.5862	5.1948	3.4766	3.7761	2.1821	2.4845	2.5068	1.0956	1.7700	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.542	C1	C5	C7	121.613
H2	C1	H3	107.945	H2	C1	H4	106.122
H2	C1	C5	111.560	H3	C1	H4	106.708
H3	C1	C5	111.911	H4	C1	C5	112.260
C5	C7	H8	110.125	C5	C7	H9	109.482
C5	C7	C10	113.658	H6	C5	C7	118.012
C7	C10	H11	110.987	C7	C10	H12	110.987
C7	C10	H13	111.393	H8	C7	H9	104.643
H8	C7	C10	108.788	H9	C7	C10	109.756
H11	C10	H12	107.623	H11	C10	H13	107.679
H12	C10	H13	108.008

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	ESP
1	C	-0.544	-0.434
2	H	0.171	0.121
3	H	0.175	0.131
4	H	0.172	0.122
5	C	-0.111	-0.073
6	H	0.149	0.084
7	C	-0.329	0.063
8	H	0.164	0.030
9	H	0.163	0.043
10	C	-0.512	-0.374
11	H	0.166	0.099
12	H	0.172	0.089
13	H	0.165	0.098

	x	y	z	Total
	0.067	-0.143	0.162	0.226
CHELPG
AIM
ESP	0.081	-0.166	0.152	0.239

	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>	116.428
(<r²>)^1/2	10.790

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)