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	hartrees
Energy at 0K	-1075.947725
Energy at 298.15K	-1075.956966
HF Energy	-1075.103767
Nuclear repulsion energy	350.200579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3034	5.17
2	A	3207	3010	13.78
3	A	3190	2994	18.31
4	A	3168	2974	13.61
5	A	3159	2965	8.59
6	A	3148	2955	3.45
7	A	3113	2922	16.13
8	A	3108	2917	3.51
9	A	1557	1461	3.46
10	A	1555	1460	5.48
11	A	1549	1454	8.44
12	A	1541	1447	0.69
13	A	1477	1386	7.68
14	A	1462	1372	12.10
15	A	1401	1315	7.42
16	A	1381	1297	21.97
17	A	1346	1263	13.84
18	A	1321	1240	12.44
19	A	1233	1157	5.91
20	A	1176	1103	6.46
21	A	1161	1090	1.86
22	A	1115	1047	3.12
23	A	1079	1013	11.90
24	A	1004	942	1.25
25	A	956	897	5.45
26	A	814	764	21.02
27	A	805	755	14.87
28	A	672	631	22.78
29	A	455	427	1.93
30	A	425	399	4.50
31	A	352	331	2.81
32	A	263	247	0.36
33	A	250	235	0.16
34	A	157	148	2.20
35	A	120	112	1.12
36	A	80	76	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.171	1.515	-0.100
H2	-2.207	1.534	-1.193
H3	-3.181	1.339	0.278
H4	-1.829	2.491	0.257
C5	-1.216	0.433	0.382
H6	-1.213	0.397	1.475
Cl7	-1.838	-1.183	-0.137
C8	0.203	0.643	-0.136
H9	0.514	1.655	0.148
H10	0.204	0.597	-1.230
C11	1.204	-0.358	0.423
H12	1.224	-0.331	1.514
H13	0.978	-1.372	0.098
Cl14	2.861	0.024	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0935	1.0923	1.0951	1.5212	2.1559	2.7188	2.5298	2.7006	2.7854	3.8952	4.1876	4.2766	5.2486
H2	1.0935		1.7745	1.7780	2.1620	3.0656	2.9389	2.7789	3.0361	2.5868	4.2221	4.7513	4.5009	5.3916
H3	1.0923	1.7745		1.7769	2.1661	2.4889	2.8878	3.4799	3.7110	3.7787	4.7043	4.8702	4.9677	6.1979
H4	1.0951	1.7780	1.7769		2.1511	2.4999	3.6960	2.7751	2.4900	3.1512	4.1646	4.3430	4.7780	5.3144
C5	1.5212	2.1620	2.1661	2.1511		1.0932	1.8082	1.5255	2.1314	2.1542	2.5467	2.7961	2.8554	4.1313
H6	2.1559	3.0656	2.4889	2.4999	1.0932		2.3423	2.1586	2.5153	3.0595	2.7419	2.5432	3.1341	4.3992
Cl7	2.7188	2.9389	2.8878	3.6960	1.8082	2.3423		2.7389	3.6975	2.9208	3.2014	3.5814	2.8316	4.8516
C8	2.5298	2.7789	3.4799	2.7751	1.5255	2.1586	2.7389		1.0965	1.0950	1.5214	2.1703	2.1714	2.7288
H9	2.7006	3.0361	3.7110	2.4900	2.1314	2.5153	3.6975	1.0965		1.7648	2.1457	2.5127	3.0633	2.8729
H10	2.7854	2.5868	3.7787	3.1512	2.1542	3.0595	2.9208	1.0950	1.7648		2.1547	3.0706	2.4981	2.9276
C11	3.8952	4.2221	4.7043	4.1646	2.5467	2.7419	3.2014	1.5214	2.1457	2.1547		1.0917	1.0890	1.7920
H12	4.1876	4.7513	4.8702	4.3430	2.7961	2.5432	3.5814	2.1703	2.5127	3.0706	1.0917		1.7747	2.3564
H13	4.2766	4.5009	4.9677	4.7780	2.8554	3.1341	2.8316	2.1714	3.0633	2.4981	1.0890	1.7747		2.3570
Cl14	5.2486	5.3916	6.1979	5.3144	4.1313	4.3992	4.8516	2.7288	2.8729	2.9276	1.7920	2.3564	2.3570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.021	C1	C5	Cl7	109.192
C1	C5	C8	112.271	H2	C1	H3	108.553
H2	C1	H4	108.664	H2	C1	C5	110.496
H3	C1	H4	108.647	H3	C1	C5	110.892
H4	C1	C5	109.534	C5	C8	H9	107.632
C5	C8	H10	109.487	C5	C8	C11	113.404
H6	C5	Cl7	104.972	H6	C5	C8	109.932
Cl7	C5	C8	110.198	C8	C11	H12	111.246
C8	C11	H13	111.503	C8	C11	Cl14	110.624
H9	C8	H10	107.285	H9	C8	C11	109.016
H10	C8	C11	109.813	H12	C11	H13	108.939
H12	C11	Cl14	107.081	H13	C11	Cl14	107.265

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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