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	hartrees
Energy at 0K	-158.351214
Energy at 298.15K	-158.361847
HF Energy	-158.118574
Nuclear repulsion energy	130.859067

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	122	0.01
A_u	221	221	0.00
B_u	258	258	0.01
B_g	259	259	0.00
A_g	426	426	0.00
A_u	742	742	2.98
B_g	817	817	0.00
A_g	849	849	0.00
A_u	969	969	0.73
B_u	986	986	5.07
B_u	1029	1029	0.01
A_g	1078	1078	0.00
A_g	1179	1179	0.00
B_g	1220	1220	0.00
A_u	1300	1300	0.23
B_u	1332	1332	2.66
B_g	1343	1343	0.00
A_g	1403	1403	0.00
A_g	1422	1422	0.00
B_u	1424	1424	5.00
A_g	1499	1499	0.00
B_u	1504	1504	1.66
B_g	1512	1512	0.00
A_u	1513	1513	13.99
A_g	1518	1518	0.00
B_u	1524	1524	8.23
A_g	3032	3032	0.00
B_u	3040	3040	39.67
B_u	3048	3048	81.73
A_g	3048	3048	0.00
B_g	3055	3055	0.00
A_u	3078	3078	19.29
B_g	3113	3113	0.00
A_u	3117	3117	106.37
A_g	3119	3119	0.00
B_u	3120	3120	74.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.637	0.000
C2	0.421	-0.637	0.000
C3	0.421	1.909	0.000
C4	-0.421	-1.909	0.000
H5	-1.077	0.631	0.874
H6	-1.077	0.631	-0.874
H7	1.077	-0.631	0.874
H8	1.077	-0.631	-0.874
H9	-0.203	2.802	0.000
H10	1.064	1.951	0.880
H11	1.064	1.951	-0.880
H12	0.203	-2.802	0.000
H13	-1.064	-1.951	0.880
H14	-1.064	-1.951	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5264	1.5256	2.5452	1.0929	1.0929	2.1485	2.1485	2.1764	2.1697	2.1697	3.4946	2.8079	2.8079
C2	1.5264		2.5452	1.5256	2.1485	2.1485	1.0929	1.0929	3.4946	2.8079	2.8079	2.1764	2.1697	2.1697
C3	1.5256	2.5452		3.9092	2.1540	2.1540	2.7652	2.7652	1.0894	1.0904	1.0904	4.7157	4.2283	4.2283
C4	2.5452	1.5256	3.9092		2.7652	2.7652	2.1540	2.1540	4.7157	4.2283	4.2283	1.0894	1.0904	1.0904
H5	1.0929	2.1485	2.1540	2.7652		1.7480	2.4971	3.0481	2.4980	2.5150	3.0662	3.7669	2.5828	3.1221
H6	1.0929	2.1485	2.1540	2.7652	1.7480		3.0481	2.4971	2.4980	3.0662	2.5150	3.7669	3.1221	2.5828
H7	2.1485	1.0929	2.7652	2.1540	2.4971	3.0481		1.7480	3.7669	2.5828	3.1221	2.4980	2.5150	3.0662
H8	2.1485	1.0929	2.7652	2.1540	3.0481	2.4971	1.7480		3.7669	3.1221	2.5828	2.4980	3.0662	2.5150
H9	2.1764	3.4946	1.0894	4.7157	2.4980	2.4980	3.7669	3.7669		1.7610	1.7610	5.6186	4.9102	4.9102
H10	2.1697	2.8079	1.0904	4.2283	2.5150	3.0662	2.5828	3.1221	1.7610		1.7599	4.9102	4.4449	4.7806
H11	2.1697	2.8079	1.0904	4.2283	3.0662	2.5150	3.1221	2.5828	1.7610	1.7599		4.9102	4.7806	4.4449
H12	3.4946	2.1764	4.7157	1.0894	3.7669	3.7669	2.4980	2.4980	5.6186	4.9102	4.9102		1.7610	1.7610
H13	2.8079	2.1697	4.2283	1.0904	2.5828	3.1221	2.5150	3.0662	4.9102	4.4449	4.7806	1.7610		1.7599
H14	2.8079	2.1697	4.2283	1.0904	3.1221	2.5828	3.0662	2.5150	4.9102	4.7806	4.4449	1.7610	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.015	C1	C2	H7	109.105
C1	C2	H8	109.105	C1	C3	H9	111.575
C1	C3	H11	110.972	C1	C3	H12	30.847
C2	C1	C3	113.015	C2	C1	H5	109.105
C2	C1	H6	109.105	C2	C4	H10	17.243
C2	C4	H13	110.972	C2	C4	H14	110.972
C3	C1	H5	109.590	C3	C1	H6	109.590
C4	C2	H7	109.590	C4	C2	H8	109.590
H5	C1	H6	106.206	H7	C2	H8	106.206
H9	C3	H11	107.775	H9	C3	H12	142.422
H10	C4	H13	94.285	H10	C4	H14	114.242
H11	C3	H12	93.807	H13	C4	H14	107.600

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B2PLYP/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	-0.082
2	C	-0.082
3	C	-0.256
4	C	-0.256
5	H	0.054
6	H	0.054
7	H	0.054
8	H	0.054
9	H	0.083
10	H	0.074
11	H	0.074
12	H	0.083
13	H	0.074
14	H	0.074

	x	y	z
x	7.249	0.290	0.000
y	0.290	8.688	0.000
z	0.000	0.000	6.884

<r²>	118.848
(<r²>)^1/2	10.902

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)