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	hartrees
Energy at 0K	-158.124935
Energy at 298.15K	-158.135569
HF Energy	-157.359706
Nuclear repulsion energy	130.958053

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	115	115	0.02
A_u	224	224	0.00
B_u	256	256	0.00
B_g	258	258	0.00
A_g	427	427	0.00
A_u	740	740	2.50
B_g	815	815	0.00
A_g	859	859	0.00
A_u	967	967	0.68
B_u	988	988	4.48
B_u	1045	1045	0.02
A_g	1096	1096	0.00
A_g	1188	1188	0.00
B_g	1226	1226	0.00
A_u	1305	1305	0.22
B_u	1334	1334	2.31
B_g	1349	1349	0.00
A_g	1417	1417	0.00
A_g	1432	1432	0.00
B_u	1433	1433	5.42
A_g	1506	1506	0.00
B_u	1512	1512	1.28
B_g	1519	1519	0.00
A_u	1521	1521	13.88
A_g	1526	1526	0.00
B_u	1530	1530	8.47
A_g	3065	3065	0.00
B_u	3072	3072	18.02
A_g	3074	3074	0.00
B_u	3074	3074	89.77
B_g	3093	3093	0.00
A_u	3114	3114	15.10
B_g	3144	3144	0.00
A_u	3148	3148	98.76
A_g	3152	3152	0.00
B_u	3152	3152	66.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.635	0.000
C2	0.423	-0.635	0.000
C3	0.423	1.905	0.000
C4	-0.423	-1.905	0.000
H5	-1.077	0.629	0.874
H6	-1.077	0.629	-0.874
H7	1.077	-0.629	0.874
H8	1.077	-0.629	-0.874
H9	-0.198	2.800	0.000
H10	1.065	1.944	0.880
H11	1.065	1.944	-0.880
H12	0.198	-2.800	0.000
H13	-1.065	-1.944	0.880
H14	-1.065	-1.944	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5262	1.5261	2.5405	1.0918	1.0918	2.1477	2.1477	2.1760	2.1679	2.1679	3.4904	2.7993	2.7993
C2	1.5262		2.5405	1.5261	2.1477	2.1477	1.0918	1.0918	3.4904	2.7993	2.7993	2.1760	2.1679	2.1679
C3	1.5261	2.5405		3.9035	2.1545	2.1545	2.7598	2.7598	1.0887	1.0899	1.0899	4.7103	4.2193	4.2193
C4	2.5405	1.5261	3.9035		2.7598	2.7598	2.1545	2.1545	4.7103	4.2193	4.2193	1.0887	1.0899	1.0899
H5	1.0918	2.1477	2.1545	2.7598		1.7486	2.4945	3.0463	2.4993	2.5129	3.0646	3.7612	2.5729	3.1140
H6	1.0918	2.1477	2.1545	2.7598	1.7486		3.0463	2.4945	2.4993	3.0646	2.5129	3.7612	3.1140	2.5729
H7	2.1477	1.0918	2.7598	2.1545	2.4945	3.0463		1.7486	3.7612	2.5729	3.1140	2.4993	2.5129	3.0646
H8	2.1477	1.0918	2.7598	2.1545	3.0463	2.4945	1.7486		3.7612	3.1140	2.5729	2.4993	3.0646	2.5129
H9	2.1760	3.4904	1.0887	4.7103	2.4993	2.4993	3.7612	3.7612		1.7613	1.7613	5.6130	4.9013	4.9013
H10	2.1679	2.7993	1.0899	4.2193	2.5129	3.0646	2.5729	3.1140	1.7613		1.7596	4.9013	4.4325	4.7690
H11	2.1679	2.7993	1.0899	4.2193	3.0646	2.5129	3.1140	2.5729	1.7613	1.7596		4.9013	4.7690	4.4325
H12	3.4904	2.1760	4.7103	1.0887	3.7612	3.7612	2.4993	2.4993	5.6130	4.9013	4.9013		1.7613	1.7613
H13	2.7993	2.1679	4.2193	1.0899	2.5729	3.1140	2.5129	3.0646	4.9013	4.4325	4.7690	1.7613		1.7596
H14	2.7993	2.1679	4.2193	1.0899	3.1140	2.5729	3.0646	2.5129	4.9013	4.7690	4.4325	1.7613	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.683	C1	C2	H7	109.115
C1	C2	H8	109.115	C1	C3	H9	111.557
C1	C3	H11	110.837	C1	C3	H12	30.925
C2	C1	C3	112.683	C2	C1	H5	109.115
C2	C1	H6	109.115	C2	C4	H10	17.304
C2	C4	H13	110.837	C2	C4	H14	110.837
C3	C1	H5	109.659	C3	C1	H6	109.659
C4	C2	H7	109.659	C4	C2	H8	109.659
H5	C1	H6	106.412	H7	C2	H8	106.412
H9	C3	H11	107.895	H9	C3	H12	142.482
H10	C4	H13	94.095	H10	C4	H14	114.084
H11	C3	H12	93.620	H13	C4	H14	107.662

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP3/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: MP3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)