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	hartrees
Energy at 0K	-157.331445
Energy at 298.15K	-157.342331
HF Energy	-157.331445
Nuclear repulsion energy	130.824452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	2945	0.00
2	A_g	3159	2884	0.00
3	A_g	3142	2869	0.00
4	A_g	1609	1469	0.00
5	A_g	1592	1453	0.00
6	A_g	1538	1404	0.00
7	A_g	1513	1381	0.00
8	A_g	1257	1147	0.00
9	A_g	1137	1038	0.00
10	A_g	899	821	0.00
11	A_g	453	414	0.00
12	A_u	3227	2947	168.02
13	A_u	3186	2909	18.41
14	A_u	1600	1461	11.84
15	A_u	1384	1264	0.21
16	A_u	1022	933	0.43
17	A_u	777	710	2.21
18	A_u	237	217	0.00
19	A_u	125	114	0.01
20	B_g	3221	2940	0.00
21	B_g	3164	2889	0.00
22	B_g	1598	1459	0.00
23	B_g	1429	1304	0.00
24	B_g	1299	1186	0.00
25	B_g	859	785	0.00
26	B_g	274	251	0.00
27	B_u	3228	2947	115.53
28	B_u	3155	2880	76.96
29	B_u	3147	2873	74.04
30	B_u	1613	1472	6.60
31	B_u	1592	1453	1.70
32	B_u	1529	1396	3.22
33	B_u	1421	1297	4.66
34	B_u	1089	995	0.04
35	B_u	1045	954	3.16
36	B_u	278	254	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	0.637	0.000
C2	-0.419	-0.637	0.000
C3	-0.419	1.909	0.000
C4	0.419	-1.909	0.000
H5	1.077	0.636	0.874
H6	1.077	0.636	-0.874
H7	-1.077	-0.636	0.874
H8	-1.077	-0.636	-0.874
H9	0.209	2.800	0.000
H10	-0.209	-2.800	0.000
H11	-1.063	1.958	-0.881
H12	-1.063	1.958	0.881
H13	1.063	-1.958	-0.881
H14	1.063	-1.958	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5252	1.5240	2.5463	1.0939	1.0939	2.1500	2.1500	2.1737	3.4944	2.1723	2.1723	2.8151	2.8151
C2	1.5252		2.5463	1.5240	2.1500	2.1500	1.0939	1.0939	3.4944	2.1737	2.8151	2.8151	2.1723	2.1723
C3	1.5240	2.5463		3.9098	2.1508	2.1508	2.7701	2.7701	1.0904	4.7146	1.0921	1.0921	4.2345	4.2345
C4	2.5463	1.5240	3.9098		2.7701	2.7701	2.1508	2.1508	4.7146	1.0904	4.2345	4.2345	1.0921	1.0921
H5	1.0939	2.1500	2.1508	2.7701		1.7482	2.5013	3.0516	2.4909	3.7716	3.0674	2.5158	3.1316	2.5937
H6	1.0939	2.1500	2.1508	2.7701	1.7482		3.0516	2.5013	2.4909	3.7716	2.5158	3.0674	2.5937	3.1316
H7	2.1500	1.0939	2.7701	2.1508	2.5013	3.0516		1.7482	3.7716	2.4909	3.1316	2.5937	3.0674	2.5158
H8	2.1500	1.0939	2.7701	2.1508	3.0516	2.5013	1.7482		3.7716	2.4909	2.5937	3.1316	2.5158	3.0674
H9	2.1737	3.4944	1.0904	4.7146	2.4909	2.4909	3.7716	3.7716		5.6166	1.7618	1.7618	4.9142	4.9142
H10	3.4944	2.1737	4.7146	1.0904	3.7716	3.7716	2.4909	2.4909	5.6166		4.9142	4.9142	1.7618	1.7618
H11	2.1723	2.8151	1.0921	4.2345	3.0674	2.5158	3.1316	2.5937	1.7618	4.9142		1.7617	4.4561	4.7917
H12	2.1723	2.8151	1.0921	4.2345	2.5158	3.0674	2.5937	3.1316	1.7618	4.9142	1.7617		4.7917	4.4561
H13	2.8151	2.1723	4.2345	1.0921	3.1316	2.5937	3.0674	2.5158	4.9142	1.7618	4.4561	4.7917		1.7617
H14	2.8151	2.1723	4.2345	1.0921	2.5937	3.1316	2.5158	3.0674	4.9142	1.7618	4.7917	4.4561	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.251	C1	C2	H7	109.241
C1	C2	H8	109.241	C1	C3	H9	111.416
C1	C3	H11	111.201	C1	C3	H12	111.201
C2	C1	C3	113.251	C2	C1	H5	109.241
C2	C1	H6	109.241	C2	C4	H10	111.416
C2	C4	H13	111.201	C2	C4	H14	111.201
C3	C1	H5	109.391	C3	C1	H6	109.391
C4	C2	H7	109.391	C4	C2	H8	109.391
H5	C1	H6	106.075	H7	C2	H8	106.075
H9	C3	H11	107.652	H9	C3	H12	107.652
H10	C4	H13	107.652	H10	C4	H14	107.652
H11	C3	H12	107.529	H13	C4	H14	107.529

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/Sadlej_pVTZ

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	-0.033
2	C	-0.033
3	C	3.297
4	C	3.297
5	H	-0.711
6	H	-0.711
7	H	-0.711
8	H	-0.711
9	H	-0.545
10	H	-0.545
11	H	-0.648
12	H	-0.648
13	H	-0.648
14	H	-0.648

	x	y	z
x	7.146	-0.284	0.000
y	-0.284	8.398	0.000
z	0.000	0.000	6.765

<r²>	118.925
(<r²>)^1/2	10.905

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)