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	hartrees
Energy at 0K	-1076.011510
Energy at 298.15K	-1076.020673
HF Energy	-1075.180368
Nuclear repulsion energy	327.883496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2969	0.00
2	A_g	3085	2932	0.00
3	A_g	1528	1452	0.00
4	A_g	1522	1446	0.00
5	A_g	1433	1361	0.00
6	A_g	1353	1285	0.00
7	A_g	1121	1066	0.00
8	A_g	1074	1021	0.00
9	A_g	811	770	0.00
10	A_g	340	323	0.00
11	A_g	230	218	0.00
12	A_u	3196	3037	27.10
13	A_u	3152	2995	13.84
14	A_u	1361	1293	3.62
15	A_u	1179	1120	3.97
16	A_u	931	885	1.21
17	A_u	756	718	5.23
18	A_u	103	98	0.95
19	A_u	64	61	5.12
20	B_g	3194	3035	0.00
21	B_g	3134	2978	0.00
22	B_g	1363	1295	0.00
23	B_g	1303	1238	0.00
24	B_g	1125	1069	0.00
25	B_g	801	761	0.00
26	B_g	162	154	0.00
27	B_u	3125	2969	47.45
28	B_u	3092	2938	15.66
29	B_u	1544	1467	10.48
30	B_u	1518	1443	1.76
31	B_u	1404	1335	71.20
32	B_u	1270	1207	4.87
33	B_u	1074	1021	16.98
34	B_u	786	747	63.50
35	B_u	434	412	9.99
36	B_u	104	99	4.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.397	-3.380	0.000
Cl2	0.397	3.380	0.000
C3	-0.535	1.848	0.000
C4	0.535	-1.848	0.000
C5	0.397	0.654	0.000
C6	-0.397	-0.654	0.000
H7	-1.164	1.865	0.890
H8	-1.164	1.865	-0.890
H9	1.164	-1.865	-0.890
H10	1.164	-1.865	0.890
H11	1.044	0.703	-0.881
H12	-1.044	-0.703	-0.881
H13	-1.044	-0.703	0.881
H14	1.044	0.703	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8070	5.2297	1.7938	4.1113	2.7267	5.3757	5.3757	2.3504	2.3504	4.4194	2.8917	2.8917	4.4194
Cl2	6.8070		1.7938	5.2297	2.7267	4.1113	2.3504	2.3504	5.3757	5.3757	2.8917	4.4194	4.4194	2.8917
C3	5.2297	1.7938		3.8470	1.5147	2.5050	1.0904	1.0904	4.1792	4.1792	2.1403	2.7467	2.7467	2.1403
C4	1.7938	5.2297	3.8470		2.5050	1.5147	4.1792	4.1792	1.0904	1.0904	2.7467	2.1403	2.1403	2.7467
C5	4.1113	2.7267	1.5147	2.5050		1.5296	2.1676	2.1676	2.7797	2.7797	1.0948	2.1672	2.1672	1.0948
C6	2.7267	4.1113	2.5050	1.5147	1.5296		2.7797	2.7797	2.1676	2.1676	2.1672	1.0948	1.0948	2.1672
H7	5.3757	2.3504	1.0904	4.1792	2.1676	2.7797		1.7809	4.7445	4.3975	3.0606	3.1230	2.5716	2.4955
H8	5.3757	2.3504	1.0904	4.1792	2.1676	2.7797	1.7809		4.3975	4.7445	2.4955	2.5716	3.1230	3.0606
H9	2.3504	5.3757	4.1792	1.0904	2.7797	2.1676	4.7445	4.3975		1.7809	2.5716	2.4955	3.0606	3.1230
H10	2.3504	5.3757	4.1792	1.0904	2.7797	2.1676	4.3975	4.7445	1.7809		3.1230	3.0606	2.4955	2.5716
H11	4.4194	2.8917	2.1403	2.7467	1.0948	2.1672	3.0606	2.4955	2.5716	3.1230		2.5185	3.0742	1.7630
H12	2.8917	4.4194	2.7467	2.1403	2.1672	1.0948	3.1230	2.5716	2.4955	3.0606	2.5185		1.7630	3.0742
H13	2.8917	4.4194	2.7467	2.1403	2.1672	1.0948	2.5716	3.1230	3.0606	2.4955	3.0742	1.7630		2.5185
H14	4.4194	2.8917	2.1403	2.7467	1.0948	2.1672	2.4955	3.0606	3.1230	2.5716	1.7630	3.0742	2.5185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.723	Cl1	C4	H9	106.604
Cl1	C4	H10	106.604	Cl2	C3	C5	110.723
Cl2	C3	H7	106.604	Cl2	C3	H8	106.604
C3	C5	C6	110.742	C3	C5	H11	109.148
C3	C5	H14	109.148	C4	C6	C5	110.742
C4	C6	H12	109.148	C4	C6	H13	109.148
C5	C3	H7	111.584	C5	C3	H8	111.584
C5	C6	H12	110.236	C5	C6	H13	110.236
C6	C4	H9	111.584	C6	C4	H10	111.584
C6	C5	H11	110.236	C6	C5	H14	110.236
H7	C3	H8	109.503	H9	C4	H10	109.503
H11	C5	H14	107.253	H12	C6	H13	107.253

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

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 (1,4-Dichlorobutane)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)