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	hartrees
Energy at 0K	-158.482702
Energy at 298.15K	-158.493269
HF Energy	-158.482702
Nuclear repulsion energy	130.200180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	3000	0.00
2	A_g	3014	2928	0.00
3	A_g	2994	2909	0.00
4	A_g	1483	1441	0.00
5	A_g	1464	1423	0.00
6	A_g	1401	1361	0.00
7	A_g	1382	1343	0.00
8	A_g	1160	1127	0.00
9	A_g	1075	1045	0.00
10	A_g	843	819	0.00
11	A_g	426	414	0.00
12	A_u	3084	2996	110.17
13	A_u	3041	2955	23.89
14	A_u	1473	1432	12.86
15	A_u	1272	1236	0.13
16	A_u	946	920	0.76
17	A_u	722	702	3.17
18	A_u	206	200	0.00
19	A_u	118	115	0.02
20	B_g	3080	2993	0.00
21	B_g	3019	2933	0.00
22	B_g	1471	1430	0.00
23	B_g	1319	1281	0.00
24	B_g	1186	1153	0.00
25	B_g	793	771	0.00
26	B_g	245	238	0.00
27	B_u	3089	3002	78.88
28	B_u	3013	2928	79.41
29	B_u	3000	2915	50.13
30	B_u	1484	1442	8.01
31	B_u	1464	1422	1.28
32	B_u	1401	1361	4.13
33	B_u	1299	1263	3.79
34	B_u	1026	997	0.13
35	B_u	969	941	4.65
36	B_u	257	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.639	0.000
C2	-0.420	-0.639	0.000
C3	-0.420	1.914	0.000
C4	0.420	-1.914	0.000
H5	1.087	0.635	0.881
H6	1.087	0.635	-0.881
H7	-1.087	-0.635	0.881
H8	-1.087	-0.635	-0.881
H9	0.208	2.817	0.000
H10	-0.208	-2.817	0.000
H11	-1.072	1.963	-0.888
H12	-1.072	1.963	0.888
H13	1.072	-1.963	-0.888
H14	1.072	-1.963	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5292	1.5275	2.5524	1.1046	1.1046	2.1609	2.1609	2.1883	3.5118	2.1836	2.1836	2.8247	2.8247
C2	1.5292		2.5524	1.5275	2.1609	2.1609	1.1046	1.1046	3.5118	2.1883	2.8247	2.8247	2.1836	2.1836
C3	1.5275	2.5524		3.9188	2.1641	2.1641	2.7777	2.7777	1.0999	4.7351	1.1020	1.1020	4.2476	4.2476
C4	2.5524	1.5275	3.9188		2.7777	2.7777	2.1641	2.1641	4.7351	1.0999	4.2476	4.2476	1.1020	1.1020
H5	1.1046	2.1609	2.1641	2.7777		1.7623	2.5169	3.0725	2.5117	3.7900	3.0904	2.5342	3.1426	2.5977
H6	1.1046	2.1609	2.1641	2.7777	1.7623		3.0725	2.5169	2.5117	3.7900	2.5342	3.0904	2.5977	3.1426
H7	2.1609	1.1046	2.7777	2.1641	2.5169	3.0725		1.7623	3.7900	2.5117	3.1426	2.5977	3.0904	2.5342
H8	2.1609	1.1046	2.7777	2.1641	3.0725	2.5169	1.7623		3.7900	2.5117	2.5977	3.1426	2.5342	3.0904
H9	2.1883	3.5118	1.0999	4.7351	2.5117	2.5117	3.7900	3.7900		5.6484	1.7760	1.7760	4.9372	4.9372
H10	3.5118	2.1883	4.7351	1.0999	3.7900	3.7900	2.5117	2.5117	5.6484		4.9372	4.9372	1.7760	1.7760
H11	2.1836	2.8247	1.1020	4.2476	3.0904	2.5342	3.1426	2.5977	1.7760	4.9372		1.7751	4.4727	4.8120
H12	2.1836	2.8247	1.1020	4.2476	2.5342	3.0904	2.5977	3.1426	1.7760	4.9372	1.7751		4.8120	4.4727
H13	2.8247	2.1836	4.2476	1.1020	3.1426	2.5977	3.0904	2.5342	4.9372	1.7760	4.4727	4.8120		1.7751
H14	2.8247	2.1836	4.2476	1.1020	2.5977	3.1426	2.5342	3.0904	4.9372	1.7760	4.8120	4.4727	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.234	C1	C2	H7	109.193
C1	C2	H8	109.193	C1	C3	H9	111.760
C1	C3	H11	111.256	C1	C3	H12	111.256
C2	C1	C3	113.234	C2	C1	H5	109.193
C2	C1	H6	109.193	C2	C4	H10	111.760
C2	C4	H13	111.256	C2	C4	H14	111.256
C3	C1	H5	109.564	C3	C1	H6	109.564
C4	C2	H7	109.564	C4	C2	H8	109.564
H5	C1	H6	105.822	H7	C2	H8	105.822
H9	C3	H11	107.526	H9	C3	H12	107.526
H10	C4	H13	107.526	H10	C4	H14	107.526
H11	C3	H12	107.297	H13	C4	H14	107.297

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYP/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	0.165
2	C	0.165
3	C	4.159
4	C	4.159
5	H	-0.973
6	H	-0.973
7	H	-0.973
8	H	-0.973
9	H	-0.665
10	H	-0.665
11	H	-0.857
12	H	-0.857
13	H	-0.857
14	H	-0.857

	x	y	z
x	7.803	-0.354	0.000
y	-0.354	9.242	0.000
z	0.000	0.000	7.313

<r²>	119.889
(<r²>)^1/2	10.949

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)