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	hartrees
Energy at 0K	-158.529478
Energy at 298.15K	-158.540025
HF Energy	-158.529478
Nuclear repulsion energy	130.545234

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	122	0.02
A_u	211	211	0.00
B_u	244	244	0.01
B_g	252	252	0.00
A_g	412	412	0.00
A_u	727	727	3.07
B_g	801	801	0.00
A_g	837	837	0.00
A_u	955	955	0.73
B_u	973	973	4.95
B_u	1014	1014	0.01
A_g	1062	1062	0.00
A_g	1169	1169	0.00
B_g	1212	1212	0.00
A_u	1290	1290	0.27
B_u	1321	1321	4.40
B_g	1333	1333	0.00
A_g	1389	1389	0.00
A_g	1414	1414	0.00
B_u	1416	1416	3.06
A_g	1494	1494	0.00
B_u	1500	1500	1.26
B_g	1507	1507	0.00
A_u	1509	1509	12.41
A_g	1514	1514	0.00
B_u	1521	1521	6.62
A_g	3002	3002	0.00
B_u	3011	3011	45.31
B_u	3019	3019	90.12
A_g	3020	3020	0.00
B_g	3022	3022	0.00
A_u	3045	3045	19.43
B_g	3080	3080	0.00
A_u	3084	3084	125.83
A_g	3086	3086	0.00
B_u	3087	3087	88.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.638	0.000
C2	0.422	-0.638	0.000
C3	0.422	1.913	0.000
C4	-0.422	-1.913	0.000
H5	-1.080	0.634	0.876
H6	-1.080	0.634	-0.876
H7	1.080	-0.634	0.876
H8	1.080	-0.634	-0.876
H9	-0.205	2.808	0.000
H10	1.066	1.957	0.883
H11	1.066	1.957	-0.883
H12	0.205	-2.808	0.000
H13	-1.066	-1.957	0.883
H14	-1.066	-1.957	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5300	1.5286	2.5513	1.0958	1.0958	2.1541	2.1541	2.1802	2.1750	2.1750	3.5025	2.8155	2.8155
C2	1.5300		2.5513	1.5286	2.1541	2.1541	1.0958	1.0958	3.5025	2.8155	2.8155	2.1802	2.1750	2.1750
C3	1.5286	2.5513		3.9180	2.1584	2.1584	2.7726	2.7726	1.0926	1.0936	1.0936	4.7257	4.2387	4.2387
C4	2.5513	1.5286	3.9180		2.7726	2.7726	2.1584	2.1584	4.7257	4.2387	4.2387	1.0926	1.0936	1.0936
H5	1.0958	2.1541	2.1584	2.7726		1.7527	2.5039	3.0564	2.5016	2.5207	3.0737	3.7767	2.5904	3.1311
H6	1.0958	2.1541	2.1584	2.7726	1.7527		3.0564	2.5039	2.5016	3.0737	2.5207	3.7767	3.1311	2.5904
H7	2.1541	1.0958	2.7726	2.1584	2.5039	3.0564		1.7527	3.7767	2.5904	3.1311	2.5016	2.5207	3.0737
H8	2.1541	1.0958	2.7726	2.1584	3.0564	2.5039	1.7527		3.7767	3.1311	2.5904	2.5016	3.0737	2.5207
H9	2.1802	3.5025	1.0926	4.7257	2.5016	2.5016	3.7767	3.7767		1.7663	1.7663	5.6304	4.9212	4.9212
H10	2.1750	2.8155	1.0936	4.2387	2.5207	3.0737	2.5904	3.1311	1.7663		1.7650	4.9212	4.4564	4.7932
H11	2.1750	2.8155	1.0936	4.2387	3.0737	2.5207	3.1311	2.5904	1.7663	1.7650		4.9212	4.7932	4.4564
H12	3.5025	2.1802	4.7257	1.0926	3.7767	3.7767	2.5016	2.5016	5.6304	4.9212	4.9212		1.7663	1.7663
H13	2.8155	2.1750	4.2387	1.0936	2.5904	3.1311	2.5207	3.0737	4.9212	4.4564	4.7932	1.7663		1.7650
H14	2.8155	2.1750	4.2387	1.0936	3.1311	2.5904	3.0737	2.5207	4.9212	4.7932	4.4564	1.7663	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.051	C1	C2	H7	109.123
C1	C2	H8	109.123	C1	C3	H9	111.474
C1	C3	H11	110.998	C1	C3	H12	30.868
C2	C1	C3	113.051	C2	C1	H5	109.123
C2	C1	H6	109.123	C2	C4	H10	17.245
C2	C4	H13	110.998	C2	C4	H14	110.998
C3	C1	H5	109.554	C3	C1	H6	109.554
C4	C2	H7	109.554	C4	C2	H8	109.554
H5	C1	H6	106.204	H7	C2	H8	106.204
H9	C3	H11	107.795	H9	C3	H12	142.343
H10	C4	H13	94.309	H10	C4	H14	114.280
H11	C3	H12	93.827	H13	C4	H14	107.611

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: TPSSh/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	-0.005
2	C	-0.005
3	C	-0.152
4	C	-0.152
5	H	0.016
6	H	0.016
7	H	0.016
8	H	0.016
9	H	0.045
10	H	0.040
11	H	0.040
12	H	0.045
13	H	0.040
14	H	0.040

	x	y	z
x	7.339	0.312	0.000
y	0.312	8.897	0.000
z	0.000	0.000	6.946

<r²>	119.113
(<r²>)^1/2	10.914

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)