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	hartrees
Energy at 0K	-158.124297
Energy at 298.15K	-158.134937
HF Energy	-157.359627
Nuclear repulsion energy	130.910938

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	115	115	0.01
A_u	225	225	0.00
B_u	258	258	0.01
B_g	259	259	0.00
A_g	428	428	0.00
A_u	740	740	2.38
B_g	816	816	0.00
A_g	859	859	0.00
A_u	968	968	0.63
B_u	989	989	4.25
B_u	1045	1045	0.02
A_g	1095	1095	0.00
A_g	1189	1189	0.00
B_g	1228	1228	0.00
A_u	1306	1306	0.22
B_u	1337	1337	2.27
B_g	1350	1350	0.00
A_g	1419	1419	0.00
A_g	1435	1435	0.00
B_u	1435	1435	5.03
A_g	1507	1507	0.00
B_u	1512	1512	1.25
B_g	1520	1520	0.00
A_u	1521	1521	13.35
A_g	1526	1526	0.00
B_u	1531	1531	8.14
A_g	3049	3049	0.00
B_u	3056	3056	18.60
B_u	3058	3058	90.03
A_g	3058	3058	0.00
B_g	3077	3077	0.00
A_u	3098	3098	15.00
B_g	3129	3129	0.00
A_u	3133	3133	100.68
A_g	3135	3135	0.00
B_u	3136	3136	68.59

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	0.875
H6	-1.078	0.630	-0.875
H7	1.078	-0.630	0.875
H8	1.078	-0.630	-0.875
H9	-0.200	2.800	0.000
H10	1.065	1.945	0.881
H11	1.065	1.945	-0.881
H12	0.200	-2.800	0.000
H13	-1.065	-1.945	0.881
H14	-1.065	-1.945	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5259	1.5259	2.5408	1.0930	1.0930	2.1486	2.1486	2.1767	2.1689	2.1689	3.4916	2.8008	2.8008
C2	1.5259		2.5408	1.5259	2.1486	2.1486	1.0930	1.0930	3.4916	2.8008	2.8008	2.1767	2.1689	2.1689
C3	1.5259	2.5408		3.9037	2.1550	2.1550	2.7609	2.7609	1.0899	1.0910	1.0910	4.7113	4.2206	4.2206
C4	2.5408	1.5259	3.9037		2.7609	2.7609	2.1550	2.1550	4.7113	4.2206	4.2206	1.0899	1.0910	1.0910
H5	1.0930	2.1486	2.1550	2.7609		1.7502	2.4961	3.0486	2.4998	2.5140	3.0665	3.7634	2.5744	3.1162
H6	1.0930	2.1486	2.1550	2.7609	1.7502		3.0486	2.4961	2.4998	3.0665	2.5140	3.7634	3.1162	2.5744
H7	2.1486	1.0930	2.7609	2.1550	2.4961	3.0486		1.7502	3.7634	2.5744	3.1162	2.4998	2.5140	3.0665
H8	2.1486	1.0930	2.7609	2.1550	3.0486	2.4961	1.7502		3.7634	3.1162	2.5744	2.4998	3.0665	2.5140
H9	2.1767	3.4916	1.0899	4.7113	2.4998	2.4998	3.7634	3.7634		1.7629	1.7629	5.6151	4.9032	4.9032
H10	2.1689	2.8008	1.0910	4.2206	2.5140	3.0665	2.5744	3.1162	1.7629		1.7615	4.9032	4.4346	4.7716
H11	2.1689	2.8008	1.0910	4.2206	3.0665	2.5140	3.1162	2.5744	1.7629	1.7615		4.9032	4.7716	4.4346
H12	3.4916	2.1767	4.7113	1.0899	3.7634	3.7634	2.4998	2.4998	5.6151	4.9032	4.9032		1.7629	1.7629
H13	2.8008	2.1689	4.2206	1.0910	2.5744	3.1162	2.5140	3.0665	4.9032	4.4346	4.7716	1.7629		1.7615
H14	2.8008	2.1689	4.2206	1.0910	3.1162	2.5744	3.0665	2.5140	4.9032	4.7716	4.4346	1.7629	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.724	C1	C2	H7	109.129
C1	C2	H8	109.129	C1	C3	H9	111.553
C1	C3	H11	110.862	C1	C3	H12	30.925
C2	C1	C3	112.724	C2	C1	H5	109.129
C2	C1	H6	109.129	C2	C4	H10	17.300
C2	C4	H13	110.862	C2	C4	H14	110.862
C3	C1	H5	109.638	C3	C1	H6	109.638
C4	C2	H7	109.638	C4	C2	H8	109.638
H5	C1	H6	106.382	H7	C2	H8	106.382
H9	C3	H11	107.868	H9	C3	H12	142.478
H10	C4	H13	94.120	H10	C4	H14	114.129
H11	C3	H12	93.650	H13	C4	H14	107.669

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CCD/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: CCD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)