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	hartrees
Energy at 0K	-157.351923
Energy at 298.15K	-157.362805
HF Energy	-157.351923
Nuclear repulsion energy	131.044993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3206	2913	0.00	159.02	0.59	0.74
2	A_g	3150	2862	0.00	438.99	0.01	0.01
3	A_g	3133	2847	0.00	73.25	0.24	0.39
4	A_g	1620	1472	0.00	1.63	0.74	0.85
5	A_g	1606	1460	0.00	16.82	0.68	0.81
6	A_g	1537	1397	0.00	1.48	0.36	0.52
7	A_g	1521	1382	0.00	0.95	0.69	0.82
8	A_g	1260	1145	0.00	5.56	0.14	0.25
9	A_g	1126	1023	0.00	12.74	0.52	0.68
10	A_g	893	812	0.00	14.34	0.19	0.32
11	A_g	451	410	0.00	3.34	0.15	0.25
12	A_u	3209	2916	177.86	0.00	0.60	0.75
13	A_u	3168	2879	13.32	0.00	0.31	0.47
14	A_u	1615	1468	12.55	0.00	0.56	0.71
15	A_u	1393	1265	0.23	0.00	0.00	0.00
16	A_u	1029	935	0.44	0.00	0.00	0.00
17	A_u	783	712	2.20	0.00	0.00	0.00
18	A_u	240	218	0.00	0.00	0.00	0.00
19	A_u	126	115	0.01	0.00	0.00	0.00
20	B_g	3201	2908	0.00	66.57	0.75	0.86
21	B_g	3147	2859	0.00	161.91	0.75	0.86
22	B_g	1614	1466	0.00	9.21	0.75	0.86
23	B_g	1436	1305	0.00	6.72	0.75	0.86
24	B_g	1311	1191	0.00	0.15	0.75	0.86
25	B_g	868	788	0.00	0.19	0.75	0.86
26	B_g	277	252	0.00	0.01	0.75	0.86
27	B_u	3208	2915	122.67	0.00	0.75	0.86
28	B_u	3147	2859	87.16	0.00	0.75	0.86
29	B_u	3140	2853	61.21	0.00	0.75	0.86
30	B_u	1628	1480	7.11	0.00	0.75	0.86
31	B_u	1607	1460	1.95	0.00	0.00	0.00
32	B_u	1536	1396	3.39	0.00	0.00	0.00
33	B_u	1434	1303	3.97	0.00	0.75	0.86
34	B_u	1084	985	0.42	0.00	0.00	0.00
35	B_u	1043	948	3.19	0.00	0.00	0.00
36	B_u	277	252	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.910	0.000
C4	-0.420	-1.910	0.000
H5	-1.072	0.635	0.870
H6	-1.072	0.635	-0.870
H7	1.072	-0.635	0.870
H8	1.072	-0.635	-0.870
H9	-0.206	2.795	0.000
H10	1.059	1.957	0.876
H11	1.059	1.957	-0.876
H12	0.206	-2.795	0.000
H13	-1.059	-1.957	0.876
H14	-1.059	-1.957	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5266	1.5255	2.5475	1.0870	1.0870	2.1457	2.1457	2.1689	2.1675	2.1675	3.4892	2.8119	2.8119
C2	1.5266		2.5475	1.5255	2.1457	2.1457	1.0870	1.0870	3.4892	2.8119	2.8119	2.1689	2.1675	2.1675
C3	1.5255	2.5475		3.9119	2.1470	2.1470	2.7681	2.7681	1.0841	1.0851	1.0851	4.7106	4.2325	4.2325
C4	2.5475	1.5255	3.9119		2.7681	2.7681	2.1470	2.1470	4.7106	4.2325	4.2325	1.0841	1.0851	1.0851
H5	1.0870	2.1457	2.1470	2.7681		1.7391	2.4932	3.0398	2.4845	2.5081	3.0556	3.7631	2.5929	3.1256
H6	1.0870	2.1457	2.1470	2.7681	1.7391		3.0398	2.4932	2.4845	3.0556	2.5081	3.7631	3.1256	2.5929
H7	2.1457	1.0870	2.7681	2.1470	2.4932	3.0398		1.7391	3.7631	2.5929	3.1256	2.4845	2.5081	3.0556
H8	2.1457	1.0870	2.7681	2.1470	3.0398	2.4932	1.7391		3.7631	3.1256	2.5929	2.4845	3.0556	2.5081
H9	2.1689	3.4892	1.0841	4.7106	2.4845	2.4845	3.7631	3.7631		1.7519	1.7519	5.6060	4.9076	4.9076
H10	2.1675	2.8119	1.0851	4.2325	2.5081	3.0556	2.5929	3.1256	1.7519		1.7518	4.9076	4.4509	4.7833
H11	2.1675	2.8119	1.0851	4.2325	3.0556	2.5081	3.1256	2.5929	1.7519	1.7518		4.9076	4.7833	4.4509
H12	3.4892	2.1689	4.7106	1.0841	3.7631	3.7631	2.4845	2.4845	5.6060	4.9076	4.9076		1.7519	1.7519
H13	2.8119	2.1675	4.2325	1.0851	2.5929	3.1256	2.5081	3.0556	4.9076	4.4509	4.7833	1.7519		1.7518
H14	2.8119	2.1675	4.2325	1.0851	3.1256	2.5929	3.0556	2.5081	4.9076	4.7833	4.4509	1.7519	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.164	C1	C2	H7	109.210
C1	C2	H8	109.210	C1	C3	H9	111.301
C1	C3	H11	111.132	C1	C3	H12	30.822
C2	C1	C3	113.164	C2	C1	H5	109.210
C2	C1	H6	109.210	C2	C4	H10	17.224
C2	C4	H13	111.132	C2	C4	H14	111.132
C3	C1	H5	109.386	C3	C1	H6	109.386
C4	C2	H7	109.386	C4	C2	H8	109.386
H5	C1	H6	106.252	H7	C2	H8	106.252
H9	C3	H11	107.725	H9	C3	H12	142.123
H10	C4	H13	94.491	H10	C4	H14	114.357
H11	C3	H12	94.022	H13	C4	H14	107.653

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.222
2	C	-0.222
3	C	-0.393
4	C	-0.393
5	H	0.124
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.116
10	H	0.126
11	H	0.126
12	H	0.116
13	H	0.126
14	H	0.126

	x	y	z
x	6.949	0.282	0.000
y	0.282	8.259	0.000
z	0.000	0.000	6.584

<r²>	118.685
(<r²>)^1/2	10.894

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)