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	hartrees
Energy at 0K	-158.478696
Energy at 298.15K	-158.489308
HF Energy	-158.478696
Nuclear repulsion energy	131.070564

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	125	0.01
A_u	216	216	0.00
B_u	254	254	0.03
B_g	256	256	0.00
A_g	425	425	0.00
A_u	736	736	4.32
B_g	811	811	0.00
A_g	852	852	0.00
A_u	964	964	1.08
B_u	982	982	6.58
B_u	1038	1038	0.02
A_g	1087	1087	0.00
A_g	1177	1177	0.00
B_g	1211	1211	0.00
A_u	1293	1293	0.11
B_u	1325	1325	1.71
B_g	1337	1337	0.00
A_g	1401	1401	0.00
A_g	1411	1411	0.00
B_u	1414	1414	6.76
A_g	1488	1488	0.00
B_u	1491	1491	2.10
B_g	1497	1497	0.00
A_u	1499	1499	15.64
A_g	1504	1504	0.00
B_u	1512	1512	10.21
A_g	3031	3031	0.00
B_u	3040	3040	36.25
B_u	3047	3047	83.99
A_g	3048	3048	0.00
B_g	3055	3055	0.00
A_u	3078	3078	18.77
B_g	3115	3115	0.00
A_u	3118	3118	99.65
A_g	3122	3122	0.00
B_u	3123	3123	69.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.419	0.635	0.000
C2	0.419	-0.635	0.000
C3	0.419	1.904	0.000
C4	-0.419	-1.904	0.000
H5	-1.078	0.630	0.873
H6	-1.078	0.630	-0.873
H7	1.078	-0.630	0.873
H8	1.078	-0.630	-0.873
H9	-0.206	2.798	0.000
H10	1.063	1.950	0.880
H11	1.063	1.950	-0.880
H12	0.206	-2.798	0.000
H13	-1.063	-1.950	0.880
H14	-1.063	-1.950	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5216	1.5199	2.5389	1.0941	1.0941	2.1454	2.1454	2.1728	2.1673	2.1673	3.4892	2.8056	2.8056
C2	1.5216		2.5389	1.5199	2.1454	2.1454	1.0941	1.0941	3.4892	2.8056	2.8056	2.1728	2.1673	2.1673
C3	1.5199	2.5389		3.8983	2.1504	2.1504	2.7598	2.7598	1.0904	1.0916	1.0916	4.7061	4.2211	4.2211
C4	2.5389	1.5199	3.8983		2.7598	2.7598	2.1504	2.1504	4.7061	4.2211	4.2211	1.0904	1.0916	1.0916
H5	1.0941	2.1454	2.1504	2.7598		1.7467	2.4967	3.0470	2.4943	2.5148	3.0657	3.7627	2.5797	3.1192
H6	1.0941	2.1454	2.1504	2.7598	1.7467		3.0470	2.4967	2.4943	3.0657	2.5148	3.7627	3.1192	2.5797
H7	2.1454	1.0941	2.7598	2.1504	2.4967	3.0470		1.7467	3.7627	2.5797	3.1192	2.4943	2.5148	3.0657
H8	2.1454	1.0941	2.7598	2.1504	3.0470	2.4967	1.7467		3.7627	3.1192	2.5797	2.4943	3.0657	2.5148
H9	2.1728	3.4892	1.0904	4.7061	2.4943	2.4943	3.7627	3.7627		1.7615	1.7615	5.6103	4.9037	4.9037
H10	2.1673	2.8056	1.0916	4.2211	2.5148	3.0657	2.5797	3.1192	1.7615		1.7601	4.9037	4.4412	4.7773
H11	2.1673	2.8056	1.0916	4.2211	3.0657	2.5148	3.1192	2.5797	1.7615	1.7601		4.9037	4.7773	4.4412
H12	3.4892	2.1728	4.7061	1.0904	3.7627	3.7627	2.4943	2.4943	5.6103	4.9037	4.9037		1.7615	1.7615
H13	2.8056	2.1673	4.2211	1.0916	2.5797	3.1192	2.5148	3.0657	4.9037	4.4412	4.7773	1.7615		1.7601
H14	2.8056	2.1673	4.2211	1.0916	3.1192	2.5797	3.0657	2.5148	4.9037	4.7773	4.4412	1.7615	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.183	C1	C2	H7	109.113
C1	C2	H8	109.113	C1	C3	H9	111.634
C1	C3	H11	111.120	C1	C3	H12	30.837
C2	C1	C3	113.183	C2	C1	H5	109.113
C2	C1	H6	109.113	C2	C4	H10	17.213
C2	C4	H13	111.120	C2	C4	H14	111.120
C3	C1	H5	109.628	C3	C1	H6	109.628
C4	C2	H7	109.628	C4	C2	H8	109.628
H5	C1	H6	105.916	H7	C2	H8	105.916
H9	C3	H11	107.661	H9	C3	H12	142.471
H10	C4	H13	94.448	H10	C4	H14	114.438
H11	C3	H12	93.947	H13	C4	H14	107.451

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	-0.078
2	C	-0.078
3	C	-0.241
4	C	-0.241
5	H	0.051
6	H	0.051
7	H	0.051
8	H	0.051
9	H	0.077
10	H	0.070
11	H	0.070
12	H	0.077
13	H	0.070
14	H	0.070

	x	y	z
x	7.237	0.294	0.000
y	0.294	8.688	0.000
z	0.000	0.000	6.858

<r²>	118.165
(<r²>)^1/2	10.870

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)