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	hartrees
Energy at 0K	-1076.076637
Energy at 298.15K	-1076.085879
HF Energy	-1075.193269
Nuclear repulsion energy	351.219964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3047	5.67
2	A	3186	3027	13.20
3	A	3171	3013	16.99
4	A	3148	2992	7.71
5	A	3128	2972	16.26
6	A	3119	2964	6.71
7	A	3086	2932	12.85
8	A	3078	2925	7.50
9	A	1513	1438	3.33
10	A	1510	1435	3.22
11	A	1508	1433	6.82
12	A	1491	1416	1.51
13	A	1430	1359	6.20
14	A	1423	1352	16.77
15	A	1371	1303	8.52
16	A	1357	1289	21.37
17	A	1325	1259	14.65
18	A	1296	1231	12.25
19	A	1214	1154	3.63
20	A	1158	1101	7.73
21	A	1144	1087	2.46
22	A	1100	1045	2.17
23	A	1066	1013	12.15
24	A	986	937	1.46
25	A	941	894	5.27
26	A	812	771	28.53
27	A	805	765	7.00
28	A	679	645	21.04
29	A	451	428	2.18
30	A	421	400	3.07
31	A	350	333	1.94
32	A	269	255	0.37
33	A	250	238	0.13
34	A	153	146	2.03
35	A	115	109	0.74
36	A	75	71	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.170	1.506	-0.103
H2	-2.198	1.520	-1.195
H3	-3.181	1.326	0.269
H4	-1.831	2.483	0.256
C5	-1.215	0.428	0.382
H6	-1.207	0.395	1.475
Cl7	-1.828	-1.181	-0.139
C8	0.202	0.635	-0.139
H9	0.503	1.659	0.114
H10	0.202	0.547	-1.230
C11	1.208	-0.335	0.455
H12	1.239	-0.246	1.542
H13	0.974	-1.363	0.182
Cl14	2.848	0.020	-0.154

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0931	1.0919	1.0947	1.5196	2.1566	2.7089	2.5267	2.6859	2.7953	3.8877	4.1709	4.2657	5.2340
H2	1.0931		1.7744	1.7800	2.1554	3.0624	2.9237	2.7669	3.0041	2.5891	4.2150	4.7354	4.5019	5.3663
H3	1.0919	1.7744		1.7781	2.1644	2.4938	2.8778	3.4762	3.7019	3.7806	4.6968	4.8609	4.9498	6.1835
H4	1.0947	1.7800	1.7781		2.1493	2.4970	3.6854	2.7753	2.4793	3.1760	4.1497	4.3043	4.7608	5.3039
C5	1.5196	2.1554	2.1644	2.1493		1.0938	1.7989	1.5230	2.1298	2.1487	2.5416	2.7969	2.8351	4.1185
H6	2.1566	3.0624	2.4938	2.4970	1.0938		2.3402	2.1550	2.5240	3.0531	2.7214	2.5291	3.0852	4.3858
Cl7	2.7089	2.9237	2.8778	3.6854	1.7989	2.3402		2.7234	3.6823	2.8800	3.2075	3.6207	2.8262	4.8280
C8	2.5267	2.7669	3.4762	2.7753	1.5230	2.1550	2.7234		1.0963	1.0947	1.5190	2.1630	2.1658	2.7174
H9	2.6859	3.0041	3.7019	2.4793	2.1298	2.5240	3.6823	1.0963		1.7695	2.1421	2.4919	3.0586	2.8737
H10	2.7953	2.5891	3.7806	3.1760	2.1487	3.0531	2.8800	1.0947	1.7695		2.1518	3.0644	2.4974	2.9055
C11	3.8877	4.2150	4.6968	4.1497	2.5416	2.7214	3.2075	1.5190	2.1421	2.1518		1.0917	1.0889	1.7848
H12	4.1709	4.7354	4.8609	4.3043	2.7969	2.5291	3.6207	2.1630	2.4919	3.0644	1.0917		1.7803	2.3530
H13	4.2657	4.5019	4.9498	4.7608	2.8351	3.0852	2.8262	2.1658	3.0586	2.4974	1.0889	1.7803		2.3531
Cl14	5.2340	5.3663	6.1835	5.3039	4.1185	4.3858	4.8280	2.7174	2.8737	2.9055	1.7848	2.3530	2.3531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.151	C1	C5	Cl7	109.147
C1	C5	C8	112.282	H2	C1	H3	108.593
H2	C1	H4	108.894	H2	C1	C5	110.098
H3	C1	H4	108.808	H3	C1	C5	110.886
H4	C1	C5	109.521	C5	C8	H9	107.689
C5	C8	H10	109.243	C5	C8	C11	113.333
H6	C5	Cl7	105.384	H6	C5	C8	109.788
Cl7	C5	C8	109.858	C8	C11	H12	110.829
C8	C11	H13	111.229	C8	C11	Cl14	110.415
H9	C8	H10	107.726	H9	C8	C11	108.913
H10	C8	C11	109.768	H12	C11	H13	109.461
H12	C11	Cl14	107.311	H13	C11	Cl14	107.458

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: MP2/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)