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	hartrees
Energy at 0K	-158.469556
Energy at 298.15K	-158.480173
HF Energy	-158.469556
Nuclear repulsion energy	131.047463

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	125	0.01
A_u	216	216	0.00
B_u	255	255	0.03
B_g	255	255	0.00
A_g	426	426	0.00
A_u	734	734	3.90
B_g	810	810	0.00
A_g	851	851	0.00
A_u	961	961	1.01
B_u	980	980	6.52
B_u	1036	1036	0.02
A_g	1086	1086	0.00
A_g	1175	1175	0.00
B_g	1208	1208	0.00
A_u	1290	1290	0.13
B_u	1321	1321	1.70
B_g	1334	1334	0.00
A_g	1398	1398	0.00
A_g	1410	1410	0.00
B_u	1413	1413	6.49
A_g	1488	1488	0.00
B_u	1491	1491	2.15
B_g	1498	1498	0.00
A_u	1500	1500	16.44
A_g	1505	1505	0.00
B_u	1512	1512	11.31
A_g	3024	3024	0.00
B_u	3033	3033	40.71
B_u	3041	3041	80.64
A_g	3042	3042	0.00
B_g	3048	3048	0.00
A_u	3071	3071	18.95
B_g	3108	3108	0.00
A_u	3112	3112	100.21
A_g	3116	3116	0.00
B_u	3117	3117	70.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.419	0.635	0.000
C2	0.419	-0.635	0.000
C3	0.419	1.904	0.000
C4	-0.419	-1.904	0.000
H5	-1.078	0.630	0.874
H6	-1.078	0.630	-0.874
H7	1.078	-0.630	0.874
H8	1.078	-0.630	-0.874
H9	-0.205	2.798	0.000
H10	1.063	1.950	0.880
H11	1.063	1.950	-0.880
H12	0.205	-2.798	0.000
H13	-1.063	-1.950	0.880
H14	-1.063	-1.950	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5221	1.5204	2.5390	1.0942	1.0942	2.1460	2.1460	2.1734	2.1679	2.1679	3.4896	2.8057	2.8057
C2	1.5221		2.5390	1.5204	2.1460	2.1460	1.0942	1.0942	3.4896	2.8057	2.8057	2.1734	2.1679	2.1679
C3	1.5204	2.5390		3.8987	2.1511	2.1511	2.7599	2.7599	1.0903	1.0916	1.0916	4.7068	4.2216	4.2216
C4	2.5390	1.5204	3.8987		2.7599	2.7599	2.1511	2.1511	4.7068	4.2216	4.2216	1.0903	1.0916	1.0916
H5	1.0942	2.1460	2.1511	2.7599		1.7472	2.4972	3.0477	2.4953	2.5154	3.0663	3.7630	2.5799	3.1194
H6	1.0942	2.1460	2.1511	2.7599	1.7472		3.0477	2.4972	2.4953	3.0663	2.5154	3.7630	3.1194	2.5799
H7	2.1460	1.0942	2.7599	2.1511	2.4972	3.0477		1.7472	3.7630	2.5799	3.1194	2.4953	2.5154	3.0663
H8	2.1460	1.0942	2.7599	2.1511	3.0477	2.4972	1.7472		3.7630	3.1194	2.5799	2.4953	3.0663	2.5154
H9	2.1734	3.4896	1.0903	4.7068	2.4953	2.4953	3.7630	3.7630		1.7611	1.7611	5.6111	4.9046	4.9046
H10	2.1679	2.8057	1.0916	4.2216	2.5154	3.0663	2.5799	3.1194	1.7611		1.7600	4.9046	4.4418	4.7778
H11	2.1679	2.8057	1.0916	4.2216	3.0663	2.5154	3.1194	2.5799	1.7611	1.7600		4.9046	4.7778	4.4418
H12	3.4896	2.1734	4.7068	1.0903	3.7630	3.7630	2.4953	2.4953	5.6111	4.9046	4.9046		1.7611	1.7611
H13	2.8057	2.1679	4.2216	1.0916	2.5799	3.1194	2.5154	3.0663	4.9046	4.4418	4.7778	1.7611		1.7600
H14	2.8057	2.1679	4.2216	1.0916	3.1194	2.5799	3.0663	2.5154	4.9046	4.7778	4.4418	1.7611	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.131	C1	C2	H7	109.121
C1	C2	H8	109.121	C1	C3	H9	111.652
C1	C3	H11	111.135	C1	C3	H12	30.844
C2	C1	C3	113.131	C2	C1	H5	109.121
C2	C1	H6	109.121	C2	C4	H10	17.223
C2	C4	H13	111.135	C2	C4	H14	111.135
C3	C1	H5	109.634	C3	C1	H6	109.634
C4	C2	H7	109.634	C4	C2	H8	109.634
H5	C1	H6	105.945	H7	C2	H8	105.945
H9	C3	H11	107.636	H9	C3	H12	142.496
H10	C4	H13	94.456	H10	C4	H14	114.444
H11	C3	H12	93.960	H13	C4	H14	107.450

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: mPW1PW91/6-311+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	-0.232
2	C	-0.232
3	C	-0.400
4	C	-0.400
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.112
10	H	0.128
11	H	0.128
12	H	0.112
13	H	0.128
14	H	0.128

	x	y	z
x	7.374	0.337	0.000
y	0.337	8.864	0.000
z	0.000	0.000	6.907

<r²>	118.216
(<r²>)^1/2	10.873

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)