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	hartrees
Energy at 0K	-158.127545
Energy at 298.15K	-158.138209
HF Energy	-157.365786
Nuclear repulsion energy	131.333117

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	116	0.01
A_u	228	216	0.00
B_u	257	244	0.01
B_g	265	252	0.00
A_g	428	406	0.00
A_u	740	702	3.02
B_g	814	772	0.00
A_g	860	816	0.00
A_u	965	915	0.83
B_u	984	933	5.42
B_u	1047	993	0.05
A_g	1097	1040	0.00
A_g	1184	1123	0.00
B_g	1216	1153	0.00
A_u	1297	1230	0.20
B_u	1321	1253	1.80
B_g	1341	1272	0.00
A_g	1397	1325	0.00
A_g	1414	1341	0.00
B_u	1416	1343	6.04
A_g	1496	1419	0.00
B_u	1504	1426	0.98
B_g	1514	1436	0.00
A_u	1516	1438	14.82
A_g	1519	1441	0.00
B_u	1523	1444	9.61
A_g	3058	2900	0.00
B_u	3067	2909	21.24
A_g	3070	2912	0.00
B_u	3071	2912	83.08
B_g	3098	2938	0.00
A_u	3120	2959	18.95
B_g	3156	2993	0.00
A_u	3158	2995	75.52
A_g	3162	2999	0.00
B_u	3163	3000	54.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.632	0.000
C2	0.422	-0.632	0.000
C3	0.422	1.897	0.000
C4	-0.422	-1.897	0.000
H5	-1.076	0.625	0.874
H6	-1.076	0.625	-0.874
H7	1.076	-0.625	0.874
H8	1.076	-0.625	-0.874
H9	-0.195	2.793	0.000
H10	1.064	1.933	0.879
H11	1.064	1.933	-0.879
H12	0.195	-2.793	0.000
H13	-1.064	-1.933	0.879
H14	-1.064	-1.933	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5205	1.5205	2.5296	1.0915	1.0915	2.1420	2.1420	2.1725	2.1613	2.1613	3.4805	2.7867	2.7867
C2	1.5205		2.5296	1.5205	2.1420	2.1420	1.0915	1.0915	3.4805	2.7867	2.7867	2.1725	2.1613	2.1613
C3	1.5205	2.5296		3.8870	2.1511	2.1511	2.7478	2.7478	1.0877	1.0887	1.0887	4.6957	4.2012	4.2012
C4	2.5296	1.5205	3.8870		2.7478	2.7478	2.1511	2.1511	4.6957	4.2012	4.2012	1.0877	1.0887	1.0887
H5	1.0915	2.1420	2.1511	2.7478		1.7473	2.4887	3.0409	2.4985	2.5083	3.0598	3.7495	2.5578	3.1005
H6	1.0915	2.1420	2.1511	2.7478	1.7473		3.0409	2.4887	2.4985	3.0598	2.5083	3.7495	3.1005	2.5578
H7	2.1420	1.0915	2.7478	2.1511	2.4887	3.0409		1.7473	3.7495	2.5578	3.1005	2.4985	2.5083	3.0598
H8	2.1420	1.0915	2.7478	2.1511	3.0409	2.4887	1.7473		3.7495	3.1005	2.5578	2.4985	3.0598	2.5083
H9	2.1725	3.4805	1.0877	4.6957	2.4985	2.4985	3.7495	3.7495		1.7594	1.7594	5.5996	4.8850	4.8850
H10	2.1613	2.7867	1.0887	4.2012	2.5083	3.0598	2.5578	3.1005	1.7594		1.7576	4.8850	4.4129	4.7500
H11	2.1613	2.7867	1.0887	4.2012	3.0598	2.5083	3.1005	2.5578	1.7594	1.7576		4.8850	4.7500	4.4129
H12	3.4805	2.1725	4.6957	1.0877	3.7495	3.7495	2.4985	2.4985	5.5996	4.8850	4.8850		1.7594	1.7594
H13	2.7867	2.1613	4.2012	1.0887	2.5578	3.1005	2.5083	3.0598	4.8850	4.4129	4.7500	1.7594		1.7576
H14	2.7867	2.1613	4.2012	1.0887	3.1005	2.5578	3.0598	2.5083	4.8850	4.7500	4.4129	1.7594	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.572	C1	C2	H7	109.073
C1	C2	H8	109.073	C1	C3	H9	111.740
C1	C3	H11	110.770	C1	C3	H12	30.941
C2	C1	C3	112.572	C2	C1	H5	109.073
C2	C1	H6	109.073	C2	C4	H10	17.322
C2	C4	H13	110.770	C2	C4	H14	110.770
C3	C1	H5	109.794	C3	C1	H6	109.794
C4	C2	H7	109.794	C4	C2	H8	109.794
H5	C1	H6	106.339	H7	C2	H8	106.339
H9	C3	H11	107.881	H9	C3	H12	142.681
H10	C4	H13	93.997	H10	C4	H14	114.040
H11	C3	H12	93.526	H13	C4	H14	107.639

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP2/cc-pVQZ

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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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)