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	hartrees
Energy at 0K	-158.524224
Energy at 298.15K	-158.534831
HF Energy	-158.524224
Nuclear repulsion energy	130.580507

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	124	0.01
A_u	216	216	0.00
B_g	255	255	0.00
B_u	258	258	0.02
A_g	424	424	0.00
A_u	739	739	3.43
B_g	816	816	0.00
A_g	840	840	0.00
A_u	967	967	0.78
B_u	981	981	5.26
B_u	1016	1016	0.12
A_g	1063	1063	0.00
A_g	1170	1170	0.00
B_g	1212	1212	0.00
A_u	1293	1293	0.20
B_u	1330	1330	2.74
B_g	1336	1336	0.00
A_g	1396	1396	0.00
A_g	1414	1414	0.00
B_u	1416	1416	4.90
A_g	1490	1490	0.00
B_u	1493	1493	2.25
B_g	1499	1499	0.00
A_u	1501	1501	13.97
A_g	1506	1506	0.00
B_u	1515	1515	8.14
A_g	3004	3004	0.00
B_u	3013	3013	41.15
B_g	3022	3022	0.00
B_u	3023	3023	86.03
A_g	3024	3024	0.00
A_u	3045	3045	19.40
B_g	3080	3080	0.00
A_u	3085	3085	115.58
A_g	3087	3087	0.00
B_u	3088	3088	80.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.639	0.000
C2	0.420	-0.639	0.000
C3	0.420	1.915	0.000
C4	-0.420	-1.915	0.000
H5	-1.079	0.635	0.874
H6	-1.079	0.635	-0.874
H7	1.079	-0.635	0.874
H8	1.079	-0.635	-0.874
H9	-0.208	2.807	0.000
H10	1.064	1.962	0.881
H11	1.064	1.962	-0.881
H12	0.208	-2.807	0.000
H13	-1.064	-1.962	0.881
H14	-1.064	-1.962	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5293	1.5278	2.5539	1.0945	1.0945	2.1525	2.1525	2.1788	2.1749	2.1749	3.5030	2.8209	2.8209
C2	1.5293		2.5539	1.5278	2.1525	2.1525	1.0945	1.0945	3.5030	2.8209	2.8209	2.1788	2.1749	2.1749
C3	1.5278	2.5539		3.9210	2.1561	2.1561	2.7749	2.7749	1.0911	1.0922	1.0922	4.7271	4.2441	4.2441
C4	2.5539	1.5278	3.9210		2.7749	2.7749	2.1561	2.1561	4.7271	4.2441	4.2441	1.0911	1.0922	1.0922
H5	1.0945	2.1525	2.1561	2.7749		1.7485	2.5032	3.0534	2.4984	2.5204	3.0713	3.7774	2.5975	3.1349
H6	1.0945	2.1525	2.1561	2.7749	1.7485		3.0534	2.5032	2.4984	3.0713	2.5204	3.7774	3.1349	2.5975
H7	2.1525	1.0945	2.7749	2.1561	2.5032	3.0534		1.7485	3.7774	2.5975	3.1349	2.4984	2.5204	3.0713
H8	2.1525	1.0945	2.7749	2.1561	3.0534	2.5032	1.7485		3.7774	3.1349	2.5975	2.4984	3.0713	2.5204
H9	2.1788	3.5030	1.0911	4.7271	2.4984	2.4984	3.7774	3.7774		1.7627	1.7627	5.6301	4.9255	4.9255
H10	2.1749	2.8209	1.0922	4.2441	2.5204	3.0713	2.5975	3.1349	1.7627		1.7618	4.9255	4.4646	4.7996
H11	2.1749	2.8209	1.0922	4.2441	3.0713	2.5204	3.1349	2.5975	1.7627	1.7618		4.9255	4.7996	4.4646
H12	3.5030	2.1788	4.7271	1.0911	3.7774	3.7774	2.4984	2.4984	5.6301	4.9255	4.9255		1.7627	1.7627
H13	2.8209	2.1749	4.2441	1.0922	2.5975	3.1349	2.5204	3.0713	4.9255	4.4646	4.7996	1.7627		1.7618
H14	2.8209	2.1749	4.2441	1.0922	3.1349	2.5975	3.0713	2.5204	4.9255	4.7996	4.4646	1.7627	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.313	C1	C2	H7	109.117
C1	C2	H8	109.117	C1	C3	H9	111.511
C1	C3	H11	111.130	C1	C3	H12	30.787
C2	C1	C3	113.313	C2	C1	H5	109.117
C2	C1	H6	109.117	C2	C4	H10	17.189
C2	C4	H13	111.130	C2	C4	H14	111.130
C3	C1	H5	109.503	C3	C1	H6	109.503
C4	C2	H7	109.503	C4	C2	H8	109.503
H5	C1	H6	106.028	H7	C2	H8	106.028
H9	C3	H11	107.678	H9	C3	H12	142.298
H10	C4	H13	94.498	H10	C4	H14	114.409
H11	C3	H12	94.008	H13	C4	H14	107.526

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYPultrafine/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	-0.073
2	C	-0.073
3	C	-0.254
4	C	-0.254
5	H	0.050
6	H	0.050
7	H	0.050
8	H	0.050
9	H	0.082
10	H	0.072
11	H	0.072
12	H	0.082
13	H	0.072
14	H	0.072

	x	y	z
x	7.347	0.295	0.000
y	0.295	8.833	0.000
z	0.000	0.000	6.975

<r²>	119.415
(<r²>)^1/2	10.928

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)