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	hartrees
Energy at 0K	-158.339845
Energy at 298.15K	-158.350494
HF Energy	-158.109896
Nuclear repulsion energy	130.808527

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	124	0.01
A_u	222	222	0.00
B_u	259	259	0.01
B_g	260	260	0.00
A_g	427	427	0.00
A_u	740	740	2.85
B_g	816	816	0.00
A_g	848	848	0.00
A_u	968	968	0.69
B_u	985	985	5.12
B_u	1027	1027	0.01
A_g	1076	1076	0.00
A_g	1178	1178	0.00
B_g	1218	1218	0.00
A_u	1298	1298	0.23
B_u	1332	1332	2.64
B_g	1342	1342	0.00
A_g	1401	1401	0.00
A_g	1421	1421	0.00
B_u	1423	1423	4.68
A_g	1501	1501	0.00
B_u	1506	1506	1.79
B_g	1514	1514	0.00
A_u	1515	1515	14.45
A_g	1519	1519	0.00
B_u	1526	1526	9.01
A_g	3023	3023	0.00
B_u	3031	3031	43.98
B_u	3040	3040	78.38
A_g	3041	3041	0.00
B_g	3047	3047	0.00
A_u	3070	3070	19.98
B_g	3107	3107	0.00
A_u	3110	3110	104.19
A_g	3112	3112	0.00
B_u	3113	3113	74.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	0.000
C2	0.422	-0.637	0.000
C3	0.422	1.909	0.000
C4	-0.422	-1.909	0.000
H5	-1.078	0.632	0.874
H6	-1.078	0.632	-0.874
H7	1.078	-0.632	0.874
H8	1.078	-0.632	-0.874
H9	-0.202	2.803	0.000
H10	1.064	1.952	0.880
H11	1.064	1.952	-0.880
H12	0.202	-2.803	0.000
H13	-1.064	-1.952	0.880
H14	-1.064	-1.952	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5272	1.5264	2.5459	1.0933	1.0933	2.1497	2.1497	2.1773	2.1708	2.1708	3.4957	2.8089	2.8089
C2	1.5272		2.5459	1.5264	2.1497	2.1497	1.0933	1.0933	3.4957	2.8089	2.8089	2.1773	2.1708	2.1708
C3	1.5264	2.5459		3.9103	2.1551	2.1551	2.7661	2.7661	1.0896	1.0906	1.0906	4.7173	4.2299	4.2299
C4	2.5459	1.5264	3.9103		2.7661	2.7661	2.1551	2.1551	4.7173	4.2299	4.2299	1.0896	1.0906	1.0906
H5	1.0933	2.1497	2.1551	2.7661		1.7486	2.4987	3.0497	2.4992	2.5165	3.0676	3.7681	2.5839	3.1232
H6	1.0933	2.1497	2.1551	2.7661	1.7486		3.0497	2.4987	2.4992	3.0676	2.5165	3.7681	3.1232	2.5839
H7	2.1497	1.0933	2.7661	2.1551	2.4987	3.0497		1.7486	3.7681	2.5839	3.1232	2.4992	2.5165	3.0676
H8	2.1497	1.0933	2.7661	2.1551	3.0497	2.4987	1.7486		3.7681	3.1232	2.5839	2.4992	3.0676	2.5165
H9	2.1773	3.4957	1.0896	4.7173	2.4992	2.4992	3.7681	3.7681		1.7610	1.7610	5.6204	4.9122	4.9122
H10	2.1708	2.8089	1.0906	4.2299	2.5165	3.0676	2.5839	3.1232	1.7610		1.7601	4.9122	4.4469	4.7826
H11	2.1708	2.8089	1.0906	4.2299	3.0676	2.5165	3.1232	2.5839	1.7610	1.7601		4.9122	4.7826	4.4469
H12	3.4957	2.1773	4.7173	1.0896	3.7681	3.7681	2.4992	2.4992	5.6204	4.9122	4.9122		1.7610	1.7610
H13	2.8089	2.1708	4.2299	1.0906	2.5839	3.1232	2.5165	3.0676	4.9122	4.4469	4.7826	1.7610		1.7601
H14	2.8089	2.1708	4.2299	1.0906	3.1232	2.5839	3.0676	2.5165	4.9122	4.7826	4.4469	1.7610	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.972	C1	C2	H7	109.122
C1	C2	H8	109.122	C1	C3	H9	111.584
C1	C3	H11	111.000	C1	C3	H12	30.854
C2	C1	C3	112.972	C2	C1	H5	109.122
C2	C1	H6	109.122	C2	C4	H10	17.251
C2	C4	H13	111.000	C2	C4	H14	111.000
C3	C1	H5	109.597	C3	C1	H6	109.597
C4	C2	H7	109.597	C4	C2	H8	109.597
H5	C1	H6	106.204	H7	C2	H8	106.204
H9	C3	H11	107.745	H9	C3	H12	142.439
H10	C4	H13	94.309	H10	C4	H14	114.261
H11	C3	H12	93.833	H13	C4	H14	107.590

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.250
2	C	-0.250
3	C	-0.471
4	C	-0.471
5	H	0.146
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.137
10	H	0.146
11	H	0.146
12	H	0.137
13	H	0.146
14	H	0.146

	x	y	z
x	7.365	0.337	0.000
y	0.337	8.847	0.000
z	0.000	0.000	6.898

<r²>	118.924
(<r²>)^1/2	10.905

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)