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	hartrees
Energy at 0K	-158.127752
Energy at 298.15K	-158.138386
HF Energy	-157.359584
Nuclear repulsion energy	130.877628

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	115	115	0.01
A_u	224	224	0.00
B_u	257	257	0.00
B_g	259	259	0.00
A_g	427	427	0.00
A_u	739	739	2.26
B_g	815	815	0.00
A_g	857	857	0.00
A_u	967	967	0.60
B_u	988	988	4.10
B_u	1042	1042	0.02
A_g	1093	1093	0.00
A_g	1187	1187	0.00
B_g	1227	1227	0.00
A_u	1305	1305	0.24
B_u	1335	1335	2.51
B_g	1348	1348	0.00
A_g	1417	1417	0.00
A_g	1433	1433	0.00
B_u	1433	1433	4.69
A_g	1505	1505	0.00
B_u	1510	1510	1.21
B_g	1518	1518	0.00
A_u	1519	1519	12.96
A_g	1524	1524	0.00
B_u	1529	1529	7.63
A_g	3040	3040	0.00
B_u	3047	3047	35.03
B_u	3051	3051	76.94
A_g	3052	3052	0.00
B_g	3066	3066	0.00
A_u	3087	3087	16.25
B_g	3119	3119	0.00
A_u	3123	3123	105.21
A_g	3125	3125	0.00
B_u	3125	3125	72.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.635	0.000
C2	0.423	-0.635	0.000
C3	0.423	1.906	0.000
C4	-0.423	-1.906	0.000
H5	-1.078	0.630	0.876
H6	-1.078	0.630	-0.876
H7	1.078	-0.630	0.876
H8	1.078	-0.630	-0.876
H9	-0.200	2.801	0.000
H10	1.066	1.945	0.881
H11	1.066	1.945	-0.881
H12	0.200	-2.801	0.000
H13	-1.066	-1.945	0.881
H14	-1.066	-1.945	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5262	1.5261	2.5412	1.0936	1.0936	2.1492	2.1492	2.1773	2.1694	2.1694	3.4924	2.8013	2.8013
C2	1.5262		2.5412	1.5261	2.1492	2.1492	1.0936	1.0936	3.4924	2.8013	2.8013	2.1773	2.1694	2.1694
C3	1.5261	2.5412		3.9044	2.1557	2.1557	2.7614	2.7614	1.0904	1.0914	1.0914	4.7123	4.2213	4.2213
C4	2.5412	1.5261	3.9044		2.7614	2.7614	2.1557	2.1557	4.7123	4.2213	4.2213	1.0904	1.0914	1.0914
H5	1.0936	2.1492	2.1557	2.7614		1.7512	2.4968	3.0497	2.5006	2.5147	3.0675	3.7644	2.5747	3.1169
H6	1.0936	2.1492	2.1557	2.7614	1.7512		3.0497	2.4968	2.5006	3.0675	2.5147	3.7644	3.1169	2.5747
H7	2.1492	1.0936	2.7614	2.1557	2.4968	3.0497		1.7512	3.7644	2.5747	3.1169	2.5006	2.5147	3.0675
H8	2.1492	1.0936	2.7614	2.1557	3.0497	2.4968	1.7512		3.7644	3.1169	2.5747	2.5006	3.0675	2.5147
H9	2.1773	3.4924	1.0904	4.7123	2.5006	2.5006	3.7644	3.7644		1.7637	1.7637	5.6166	4.9042	4.9042
H10	2.1694	2.8013	1.0914	4.2213	2.5147	3.0675	2.5747	3.1169	1.7637		1.7622	4.9042	4.4353	4.7725
H11	2.1694	2.8013	1.0914	4.2213	3.0675	2.5147	3.1169	2.5747	1.7637	1.7622		4.9042	4.7725	4.4353
H12	3.4924	2.1773	4.7123	1.0904	3.7644	3.7644	2.5006	2.5006	5.6166	4.9042	4.9042		1.7637	1.7637
H13	2.8013	2.1694	4.2213	1.0914	2.5747	3.1169	2.5147	3.0675	4.9042	4.4353	4.7725	1.7637		1.7622
H14	2.8013	2.1694	4.2213	1.0914	3.1169	2.5747	3.0675	2.5147	4.9042	4.7725	4.4353	1.7637	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.723	C1	C2	H7	109.126
C1	C2	H8	109.126	C1	C3	H9	111.554
C1	C3	H11	110.858	C1	C3	H12	30.927
C2	C1	C3	112.723	C2	C1	H5	109.126
C2	C1	H6	109.126	C2	C4	H10	17.300
C2	C4	H13	110.858	C2	C4	H14	110.858
C3	C1	H5	109.640	C3	C1	H6	109.640
C4	C2	H7	109.640	C4	C2	H8	109.640
H5	C1	H6	106.385	H7	C2	H8	106.385
H9	C3	H11	107.871	H9	C3	H12	142.482
H10	C4	H13	94.115	H10	C4	H14	114.128
H11	C3	H12	93.645	H13	C4	H14	107.671

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CCSD/Def2TZVPP

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: CCSD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)