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	hartrees
Energy at 0K	-158.108256
Energy at 298.15K	-158.118936
HF Energy	-157.351659
Nuclear repulsion energy	130.855249

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	122	0.01
A_u	228	228	0.00
B_u	259	259	0.01
B_g	264	264	0.00
A_g	430	430	0.00
A_u	739	739	2.46
B_g	817	817	0.00
A_g	860	860	0.00
A_u	971	971	0.63
B_u	990	990	4.50
B_u	1045	1045	0.02
A_g	1095	1095	0.00
A_g	1189	1189	0.00
B_g	1226	1226	0.00
A_u	1306	1306	0.20
B_u	1340	1340	2.28
B_g	1350	1350	0.00
A_g	1421	1421	0.00
A_g	1435	1435	0.00
B_u	1436	1436	4.88
A_g	1512	1512	0.00
B_u	1517	1517	1.65
B_g	1524	1524	0.00
A_u	1526	1526	13.92
A_g	1530	1530	0.00
B_u	1537	1537	8.89
A_g	3055	3055	0.00
B_u	3063	3063	32.18
B_u	3067	3067	79.11
A_g	3068	3068	0.00
B_g	3084	3084	0.00
A_u	3106	3106	18.37
B_g	3140	3140	0.00
A_u	3143	3143	97.19
A_g	3147	3147	0.00
B_u	3148	3148	67.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.636	0.000
C2	0.423	-0.636	0.000
C3	0.423	1.906	0.000
C4	-0.423	-1.906	0.000
H5	-1.078	0.630	0.875
H6	-1.078	0.630	-0.875
H7	1.078	-0.630	0.875
H8	1.078	-0.630	-0.875
H9	-0.198	2.801	0.000
H10	1.066	1.945	0.880
H11	1.066	1.945	-0.880
H12	0.198	-2.801	0.000
H13	-1.066	-1.945	0.880
H14	-1.066	-1.945	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5274	1.5270	2.5419	1.0932	1.0932	2.1501	2.1501	2.1776	2.1699	2.1699	3.4927	2.8016	2.8016
C2	1.5274		2.5419	1.5270	2.1501	2.1501	1.0932	1.0932	3.4927	2.8016	2.8016	2.1776	2.1699	2.1699
C3	1.5270	2.5419		3.9056	2.1566	2.1566	2.7618	2.7618	1.0895	1.0907	1.0907	4.7132	4.2223	4.2223
C4	2.5419	1.5270	3.9056		2.7618	2.7618	2.1566	2.1566	4.7132	4.2223	4.2223	1.0895	1.0907	1.0907
H5	1.0932	2.1501	2.1566	2.7618		1.7503	2.4978	3.0500	2.5015	2.5158	3.0677	3.7641	2.5751	3.1166
H6	1.0932	2.1501	2.1566	2.7618	1.7503		3.0500	2.4978	2.5015	3.0677	2.5158	3.7641	3.1166	2.5751
H7	2.1501	1.0932	2.7618	2.1566	2.4978	3.0500		1.7503	3.7641	2.5751	3.1166	2.5015	2.5158	3.0677
H8	2.1501	1.0932	2.7618	2.1566	3.0500	2.4978	1.7503		3.7641	3.1166	2.5751	2.5015	3.0677	2.5158
H9	2.1776	3.4927	1.0895	4.7132	2.5015	2.5015	3.7641	3.7641		1.7622	1.7622	5.6169	4.9051	4.9051
H10	2.1699	2.8016	1.0907	4.2223	2.5158	3.0677	2.5751	3.1166	1.7622		1.7608	4.9051	4.4364	4.7730
H11	2.1699	2.8016	1.0907	4.2223	3.0677	2.5158	3.1166	2.5751	1.7622	1.7608		4.9051	4.7730	4.4364
H12	3.4927	2.1776	4.7132	1.0895	3.7641	3.7641	2.5015	2.5015	5.6169	4.9051	4.9051		1.7622	1.7622
H13	2.8016	2.1699	4.2223	1.0907	2.5751	3.1166	2.5158	3.0677	4.9051	4.4364	4.7730	1.7622		1.7608
H14	2.8016	2.1699	4.2223	1.0907	3.1166	2.5751	3.0677	2.5158	4.9051	4.7730	4.4364	1.7622	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.653	C1	C2	H7	109.138
C1	C2	H8	109.138	C1	C3	H9	111.567
C1	C3	H11	110.880	C1	C3	H12	30.934
C2	C1	C3	112.653	C2	C1	H5	109.138
C2	C1	H6	109.138	C2	C4	H10	17.311
C2	C4	H13	110.880	C2	C4	H14	110.880
C3	C1	H5	109.673	C3	C1	H6	109.673
C4	C2	H7	109.673	C4	C2	H8	109.673
H5	C1	H6	106.367	H7	C2	H8	106.367
H9	C3	H11	107.854	H9	C3	H12	142.500
H10	C4	H13	94.133	H10	C4	H14	114.122
H11	C3	H12	93.660	H13	C4	H14	107.644

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP3/6-311+G(3df,2p)

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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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)