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	hartrees
Energy at 0K	-158.406131
Energy at 298.15K	-158.416619
HF Energy	-158.406131
Nuclear repulsion energy	129.646480

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	121	0.01
A_u	208	208	0.00
B_g	247	247	0.00
B_u	251	251	0.02
A_g	412	412	0.00
A_u	723	723	3.30
B_g	797	797	0.00
A_g	811	811	0.00
A_u	944	944	0.72
B_u	953	953	4.69
B_u	980	980	0.51
A_g	1023	1023	0.00
A_g	1134	1134	0.00
B_g	1180	1180	0.00
A_u	1260	1260	0.23
B_u	1296	1296	4.07
B_g	1302	1302	0.00
A_g	1350	1350	0.00
B_u	1378	1378	3.31
A_g	1379	1379	0.00
A_g	1453	1453	0.00
B_u	1458	1458	2.01
B_g	1464	1464	0.00
A_u	1466	1466	12.52
A_g	1471	1471	0.00
B_u	1480	1480	6.63
A_g	2930	2930	0.00
B_u	2939	2939	44.91
B_g	2945	2945	0.00
B_u	2953	2953	89.14
A_g	2953	2953	0.00
A_u	2968	2968	21.48
B_g	3005	3005	0.00
A_u	3009	3009	120.07
A_g	3011	3011	0.00
B_u	3012	3012	84.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.644	0.000
C2	0.423	-0.644	0.000
C3	0.423	1.931	0.000
C4	-0.423	-1.931	0.000
H5	-1.085	0.641	0.879
H6	-1.085	0.641	-0.879
H7	1.085	-0.641	0.879
H8	1.085	-0.641	-0.879
H9	-0.211	2.827	0.000
H10	1.070	1.981	0.886
H11	1.070	1.981	-0.886
H12	0.211	-2.827	0.000
H13	-1.070	-1.981	0.886
H14	-1.070	-1.981	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5410	1.5392	2.5752	1.1010	1.1010	2.1675	2.1675	2.1929	2.1905	2.1905	3.5287	2.8451	2.8451
C2	1.5410		2.5752	1.5392	2.1675	2.1675	1.1010	1.1010	3.5287	2.8451	2.8451	2.1929	2.1905	2.1905
C3	1.5392	2.5752		3.9531	2.1702	2.1702	2.7976	2.7976	1.0975	1.0986	1.0986	4.7626	4.2793	4.2793
C4	2.5752	1.5392	3.9531		2.7976	2.7976	2.1702	2.1702	4.7626	4.2793	4.2793	1.0975	1.0986	1.0986
H5	1.1010	2.1675	2.1702	2.7976		1.7588	2.5203	3.0733	2.5131	2.5374	3.0912	3.8053	2.6216	3.1606
H6	1.1010	2.1675	2.1702	2.7976	1.7588		3.0733	2.5203	2.5131	3.0912	2.5374	3.8053	3.1606	2.6216
H7	2.1675	1.1010	2.7976	2.1702	2.5203	3.0733		1.7588	3.8053	2.6216	3.1606	2.5131	2.5374	3.0912
H8	2.1675	1.1010	2.7976	2.1702	3.0733	2.5203	1.7588		3.8053	3.1606	2.6216	2.5131	3.0912	2.5374
H9	2.1929	3.5287	1.0975	4.7626	2.5131	2.5131	3.8053	3.8053		1.7728	1.7728	5.6698	4.9635	4.9635
H10	2.1905	2.8451	1.0986	4.2793	2.5374	3.0912	2.6216	3.1606	1.7728		1.7722	4.9635	4.5023	4.8385
H11	2.1905	2.8451	1.0986	4.2793	3.0912	2.5374	3.1606	2.6216	1.7728	1.7722		4.9635	4.8385	4.5023
H12	3.5287	2.1929	4.7626	1.0975	3.8053	3.8053	2.5131	2.5131	5.6698	4.9635	4.9635		1.7728	1.7728
H13	2.8451	2.1905	4.2793	1.0986	2.6216	3.1606	2.5374	3.0912	4.9635	4.5023	4.8385	1.7728		1.7722
H14	2.8451	2.1905	4.2793	1.0986	3.1606	2.6216	3.0912	2.5374	4.9635	4.8385	4.5023	1.7728	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.447	C1	C2	H7	109.110
C1	C2	H8	109.110	C1	C3	H9	111.441
C1	C3	H11	111.185	C1	C3	H12	30.754
C2	C1	C3	113.447	C2	C1	H5	109.110
C2	C1	H6	109.110	C2	C4	H10	17.165
C2	C4	H13	111.185	C2	C4	H14	111.185
C3	C1	H5	109.444	C3	C1	H6	109.444
C4	C2	H7	109.444	C4	C2	H8	109.444
H5	C1	H6	106.017	H7	C2	H8	106.017
H9	C3	H11	107.656	H9	C3	H12	142.194
H10	C4	H13	94.583	H10	C4	H14	114.452
H11	C3	H12	94.093	H13	C4	H14	107.528

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: BLYP/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	-0.063
2	C	-0.063
3	C	-0.248
4	C	-0.248
5	H	0.047
6	H	0.047
7	H	0.047
8	H	0.047
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	7.611	0.320	0.000
y	0.320	9.246	0.000
z	0.000	0.000	7.208

<r²>	121.204
(<r²>)^1/2	11.009

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)