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	hartrees
Energy at 0K	-1075.449771
Energy at 298.15K	-1075.458725
HF Energy	-1074.996493
Nuclear repulsion energy	339.228337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3091	11.55
2	A	3150	3041	30.74
3	A	3129	3020	39.37
4	A	3117	3009	11.64
5	A	3107	2999	1.31
6	A	3104	2996	17.56
7	A	3043	2938	16.53
8	A	3024	2919	19.75
9	A	1538	1484	8.02
10	A	1528	1475	9.21
11	A	1525	1472	4.21
12	A	1512	1459	2.37
13	A	1462	1412	6.23
14	A	1430	1381	11.67
15	A	1387	1338	6.24
16	A	1349	1302	9.89
17	A	1319	1273	24.08
18	A	1313	1267	21.68
19	A	1199	1157	10.24
20	A	1141	1102	4.07
21	A	1132	1093	5.00
22	A	1081	1044	2.82
23	A	1043	1007	9.24
24	A	995	960	2.35
25	A	924	892	6.41
26	A	825	796	6.29
27	A	704	679	23.79
28	A	590	569	19.30
29	A	433	418	2.74
30	A	395	382	5.57
31	A	330	319	3.82
32	A	242	234	0.58
33	A	231	223	0.11
34	A	149	143	2.33
35	A	109	106	1.44
36	A	69	67	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.206	1.578	-0.115
H2	-2.230	1.582	-1.218
H3	-3.228	1.403	0.260
H4	-1.864	2.570	0.237
C5	-1.236	0.491	0.401
H6	-1.244	0.434	1.503
Cl7	-1.913	-1.227	-0.142
C8	0.209	0.658	-0.135
H9	0.546	1.678	0.135
H10	0.204	0.582	-1.238
C11	1.197	-0.373	0.457
H12	1.246	-0.317	1.555
H13	0.983	-1.396	0.124
Cl14	2.961	0.012	-0.153

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1035	1.1023	1.1063	1.5462	2.2027	2.8207	2.5848	2.7654	2.8393	3.9643	4.2773	4.3677	5.3991
H2	1.1035		1.7920	1.7965	2.1908	3.1130	3.0243	2.8237	3.0897	2.6306	4.2857	4.8345	4.5817	5.5261
H3	1.1023	1.7920		1.7950	2.1959	2.5343	2.9679	3.5394	3.7863	3.8333	4.7724	4.9653	5.0588	6.3567
H4	1.1063	1.7965	1.7950		2.1784	2.5593	3.8162	2.8448	2.5719	3.2255	4.2520	4.4434	4.8838	5.4749
C5	1.5462	2.1908	2.1959	2.1784		1.1029	1.9246	1.5508	2.1580	2.1837	2.5823	2.8534	2.9260	4.2600
H6	2.2027	3.1130	2.5343	2.5593	1.1029		2.4312	2.2013	2.5735	3.1032	2.7753	2.6010	3.1952	4.5384
Cl7	2.8207	3.0243	2.9679	3.8162	1.9246	2.4312		2.8390	3.8167	2.9928	3.2807	3.6995	2.9137	5.0290
C8	2.5848	2.8237	3.5394	2.8448	1.5508	2.2013	2.8390		1.1079	1.1054	1.5458	2.2096	2.2107	2.8263
H9	2.7654	3.0897	3.7863	2.5719	2.1580	2.5735	3.8167	1.1079		1.7905	2.1759	2.5468	3.1055	2.9479
H10	2.8393	2.6306	3.8333	3.2255	2.1837	3.1032	2.9928	1.1054	1.7905		2.1846	3.1138	2.5255	3.0174
C11	3.9643	4.2857	4.7724	4.2520	2.5823	2.7753	3.2807	1.5458	2.1759	2.1846		1.1003	1.0972	1.9053
H12	4.2773	4.8345	4.9653	4.4434	2.8534	2.6010	3.6995	2.2096	2.5468	3.1138	1.1003		1.8110	2.4424
H13	4.3677	4.5817	5.0588	4.8838	2.9260	3.1952	2.9137	2.2107	3.1055	2.5255	1.0972	1.8110		2.4434
Cl14	5.3991	5.5261	6.3567	5.4749	4.2600	4.5384	5.0290	2.8263	2.9479	3.0174	1.9053	2.4424	2.4434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.407	C1	C5	Cl7	108.228
C1	C5	C8	113.159	H2	C1	H3	108.661
H2	C1	H4	108.773	H2	C1	C5	110.431
H3	C1	H4	108.723	H3	C1	C5	110.904
H4	C1	C5	109.301	C5	C8	H9	107.347
C5	C8	H10	109.455	C5	C8	C11	113.003
H6	C5	Cl7	103.485	H6	C5	C8	110.978
Cl7	C5	C8	109.073	C8	C11	H12	112.145
C8	C11	H13	112.418	C8	C11	Cl14	109.516
H9	C8	H10	107.989	H9	C8	C11	109.036
H10	C8	C11	109.861	H12	C11	H13	111.001
H12	C11	Cl14	105.553	H13	C11	Cl14	105.768

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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