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	hartrees
Energy at 0K	-158.146403
Energy at 298.15K	-158.157104
HF Energy	-157.351654
Nuclear repulsion energy	131.402619

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	118	0.01
A_u	234	220	0.00
B_u	259	244	0.02
B_g	271	256	0.00
A_g	432	407	0.00
A_u	742	699	2.95
B_g	817	770	0.00
A_g	864	814	0.00
A_u	968	913	0.76
B_u	987	930	5.61
B_u	1052	992	0.07
A_g	1103	1040	0.00
A_g	1187	1119	0.00
B_g	1218	1148	0.00
A_u	1299	1225	0.21
B_u	1328	1252	1.49
B_g	1344	1267	0.00
A_g	1403	1323	0.00
A_g	1421	1339	0.00
B_u	1423	1341	6.27
A_g	1503	1417	0.00
B_u	1511	1424	1.25
B_g	1521	1434	0.00
A_u	1524	1436	15.76
A_g	1526	1439	0.00
B_u	1530	1442	10.90
A_g	3060	2885	0.00
B_u	3070	2894	33.58
B_u	3076	2900	71.80
A_g	3077	2900	0.00
B_g	3100	2923	0.00
A_u	3123	2944	19.97
B_g	3161	2980	0.00
A_u	3163	2982	74.30
A_g	3168	2986	0.00
B_u	3168	2987	54.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.632	0.000
C2	0.422	-0.632	0.000
C3	0.422	1.895	0.000
C4	-0.422	-1.895	0.000
H5	-1.077	0.624	0.874
H6	-1.077	0.624	-0.874
H7	1.077	-0.624	0.874
H8	1.077	-0.624	-0.874
H9	-0.194	2.792	0.000
H10	1.064	1.932	0.879
H11	1.064	1.932	-0.879
H12	0.194	-2.792	0.000
H13	-1.064	-1.932	0.879
H14	-1.064	-1.932	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5193	1.5191	2.5266	1.0919	1.0919	2.1416	2.1416	2.1718	2.1609	2.1609	3.4781	2.7848	2.7848
C2	1.5193		2.5266	1.5191	2.1416	2.1416	1.0919	1.0919	3.4781	2.7848	2.7848	2.1718	2.1609	2.1609
C3	1.5191	2.5266		3.8825	2.1503	2.1503	2.7455	2.7455	1.0877	1.0889	1.0889	4.6919	4.1978	4.1978
C4	2.5266	1.5191	3.8825		2.7455	2.7455	2.1503	2.1503	4.6919	4.1978	4.1978	1.0877	1.0889	1.0889
H5	1.0919	2.1416	2.1503	2.7455		1.7478	2.4888	3.0412	2.4981	2.5081	3.0598	3.7476	2.5558	3.0991
H6	1.0919	2.1416	2.1503	2.7455	1.7478		3.0412	2.4888	2.4981	3.0598	2.5081	3.7476	3.0991	2.5558
H7	2.1416	1.0919	2.7455	2.1503	2.4888	3.0412		1.7478	3.7476	2.5558	3.0991	2.4981	2.5081	3.0598
H8	2.1416	1.0919	2.7455	2.1503	3.0412	2.4888	1.7478		3.7476	3.0991	2.5558	2.4981	3.0598	2.5081
H9	2.1718	3.4781	1.0877	4.6919	2.4981	2.4981	3.7476	3.7476		1.7587	1.7587	5.5965	4.8824	4.8824
H10	2.1609	2.7848	1.0889	4.1978	2.5081	3.0598	2.5558	3.0991	1.7587		1.7576	4.8824	4.4104	4.7477
H11	2.1609	2.7848	1.0889	4.1978	3.0598	2.5081	3.0991	2.5558	1.7587	1.7576		4.8824	4.7477	4.4104
H12	3.4781	2.1718	4.6919	1.0877	3.7476	3.7476	2.4981	2.4981	5.5965	4.8824	4.8824		1.7587	1.7587
H13	2.7848	2.1609	4.1978	1.0889	2.5558	3.0991	2.5081	3.0598	4.8824	4.4104	4.7477	1.7587		1.7576
H14	2.7848	2.1609	4.1978	1.0889	3.0991	2.5558	3.0598	2.5081	4.8824	4.7477	4.4104	1.7587	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.514	C1	C2	H7	109.102
C1	C2	H8	109.102	C1	C3	H9	111.778
C1	C3	H11	110.827	C1	C3	H12	30.958
C2	C1	C3	112.514	C2	C1	H5	109.102
C2	C1	H6	109.102	C2	C4	H10	17.337
C2	C4	H13	110.827	C2	C4	H14	110.827
C3	C1	H5	109.802	C3	C1	H6	109.802
C4	C2	H7	109.802	C4	C2	H8	109.802
H5	C1	H6	106.323	H7	C2	H8	106.323
H9	C3	H11	107.808	H9	C3	H12	142.736
H10	C4	H13	94.041	H10	C4	H14	114.104
H11	C3	H12	93.578	H13	C4	H14	107.622

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)