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	hartrees
Energy at 0K	-158.155776
Energy at 298.15K	-158.166366
HF Energy	-157.359379
Nuclear repulsion energy	130.734617

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
A_u	109	109
A_u	224	224
B_u	254	254
B_g	259	259
A_g	422	422
A_u	734	734
B_g	805	805
A_g	849	849
A_u	955	955
B_u	976	976
B_u	1032	1032
A_g	1083	1083
A_g	1173	1173
B_g	1212	1212
A_u	1289	1289
B_u	1314	1314
B_g	1332	1332
A_g	1393	1393
A_g	1412	1412
B_u	1413	1413
A_g	1488	1488
B_u	1494	1494
B_g	1504	1504
A_u	1506	1506
A_g	1510	1510
B_u	1513	1513
A_g	3021	3021
B_u	3029	3029
B_u	3033	3033
A_g	3034	3034
B_g	3051	3051
A_u	3073	3073
B_g	3107	3107
A_u	3110	3110
A_g	3113	3113
B_u	3114	3114

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.636	0.000
C2	0.424	-0.636	0.000
C3	0.424	1.907	0.000
C4	-0.424	-1.907	0.000
H5	-1.080	0.629	0.877
H6	-1.080	0.629	-0.877
H7	1.080	-0.629	0.877
H8	1.080	-0.629	-0.877
H9	-0.196	2.805	0.000
H10	1.068	1.943	0.883
H11	1.068	1.943	-0.883
H12	0.196	-2.805	0.000
H13	-1.068	-1.943	0.883
H14	-1.068	-1.943	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5282	1.5280	2.5422	1.0954	1.0954	2.1521	2.1521	2.1813	2.1713	2.1713	3.4961	2.8005	2.8005
C2	1.5282		2.5422	1.5280	2.1521	2.1521	1.0954	1.0954	3.4961	2.8005	2.8005	2.1813	2.1713	2.1713
C3	1.5280	2.5422		3.9064	2.1597	2.1597	2.7621	2.7621	1.0919	1.0930	1.0930	4.7171	4.2219	4.2219
C4	2.5422	1.5280	3.9064		2.7621	2.7621	2.1597	2.1597	4.7171	4.2219	4.2219	1.0919	1.0930	1.0930
H5	1.0954	2.1521	2.1597	2.7621		1.7546	2.4998	3.0541	2.5071	2.5181	3.0721	3.7672	2.5721	3.1165
H6	1.0954	2.1521	2.1597	2.7621	1.7546		3.0541	2.4998	2.5071	3.0721	2.5181	3.7672	3.1165	2.5721
H7	2.1521	1.0954	2.7621	2.1597	2.4998	3.0541		1.7546	3.7672	2.5721	3.1165	2.5071	2.5181	3.0721
H8	2.1521	1.0954	2.7621	2.1597	3.0541	2.4998	1.7546		3.7672	3.1165	2.5721	2.5071	3.0721	2.5181
H9	2.1813	3.4961	1.0919	4.7171	2.5071	2.5071	3.7672	3.7672		1.7665	1.7665	5.6237	4.9074	4.9074
H10	2.1713	2.8005	1.0930	4.2219	2.5181	3.0721	2.5721	3.1165	1.7665		1.7650	4.9074	4.4344	4.7728
H11	2.1713	2.8005	1.0930	4.2219	3.0721	2.5181	3.1165	2.5721	1.7665	1.7650		4.9074	4.7728	4.4344
H12	3.4961	2.1813	4.7171	1.0919	3.7672	3.7672	2.5071	2.5071	5.6237	4.9074	4.9074		1.7665	1.7665
H13	2.8005	2.1713	4.2219	1.0930	2.5721	3.1165	2.5181	3.0721	4.9074	4.4344	4.7728	1.7665		1.7650
H14	2.8005	2.1713	4.2219	1.0930	3.1165	2.5721	3.0721	2.5181	4.9074	4.7728	4.4344	1.7665	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.568	C1	C2	H7	109.109
C1	C2	H8	109.109	C1	C3	H9	111.648
C1	C3	H11	110.778	C1	C3	H12	30.952
C2	C1	C3	112.568	C2	C1	H5	109.109
C2	C1	H6	109.109	C2	C4	H10	17.329
C2	C4	H13	110.778	C2	C4	H14	110.778
C3	C1	H5	109.720	C3	C1	H6	109.720
C4	C2	H7	109.720	C4	C2	H8	109.720
H5	C1	H6	106.425	H7	C2	H8	106.425
H9	C3	H11	107.898	H9	C3	H12	142.600
H10	C4	H13	94.004	H10	C4	H14	114.040
H11	C3	H12	93.541	H13	C4	H14	107.685

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP4/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: MP4/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)