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	hartrees
Energy at 0K	-1075.448803
Energy at 298.15K	-1075.457743
HF Energy	-1074.994000
Nuclear repulsion energy	347.630071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3097	8.11
2	A	3141	3032	32.19
3	A	3137	3028	19.26
4	A	3123	3014	35.97
5	A	3114	3006	10.81
6	A	3097	2990	3.73
7	A	3039	2934	17.34
8	A	3025	2920	33.22
9	A	1549	1495	9.12
10	A	1539	1486	9.78
11	A	1517	1464	3.08
12	A	1512	1459	8.30
13	A	1463	1412	8.53
14	A	1432	1383	0.64
15	A	1378	1330	5.03
16	A	1355	1308	1.52
17	A	1327	1281	7.86
18	A	1275	1231	9.70
19	A	1226	1184	11.10
20	A	1154	1114	1.13
21	A	1114	1075	1.47
22	A	1098	1060	0.97
23	A	1039	1003	0.23
24	A	976	942	9.98
25	A	847	817	8.12
26	A	841	812	8.49
27	A	697	673	17.46
28	A	629	607	39.84
29	A	459	443	1.75
30	A	375	362	1.39
31	A	280	270	0.13
32	A	235	227	0.73
33	A	215	207	2.96
34	A	178	172	4.35
35	A	108	104	4.13
36	A	85	82	1.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.847	0.983	1.537
H2	-1.144	-1.811	-0.177
H3	-0.976	-0.920	1.395
C4	-0.998	-0.834	0.300
H5	0.167	0.044	-1.336
Cl6	1.692	-1.360	-0.044
C7	0.245	-0.104	-0.247
C8	0.609	1.212	0.481
H9	2.719	1.375	-0.155
H10	1.978	2.927	0.343
H11	1.562	2.208	-1.241
C12	1.794	1.975	-0.185
H13	-0.293	1.853	0.467
Cl14	-2.561	0.175	-0.128

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8351	2.6386	2.8696	3.0976	2.9503	2.1737	1.1069	2.5537	2.5464	3.1192	2.2015	1.7898	3.8775
H2	3.8351		1.8154	1.0975	2.5497	2.8747	2.2018	3.5556	5.0078	5.6977	4.9604	4.7920	3.8168	2.4404
H3	2.6386	1.8154		1.0991	3.1131	3.0632	2.2026	2.8091	4.6177	4.9626	4.8138	4.3066	3.0032	2.4558
C4	2.8696	1.0975	1.0991		2.1912	2.7630	1.5416	2.6074	4.3481	4.7957	4.2637	3.9897	2.7830	1.9083
H5	3.0976	2.5497	3.1131	2.1912		2.4429	1.1017	2.2038	3.1117	3.7957	2.5764	2.7746	2.5948	2.9855
Cl6	2.9503	2.8747	3.0632	2.7630	2.4429		1.9269	2.8397	2.9243	4.3143	3.7658	3.3396	3.8119	4.5223
C7	2.1737	2.2018	2.2026	1.5416	1.1017	1.9269		1.5468	2.8842	3.5407	2.8405	2.5931	2.1519	2.8221
C8	1.1069	3.5556	2.8091	2.6074	2.2038	2.8397	1.5468		2.2099	2.1987	2.2056	1.5587	1.1071	3.3897
H9	2.5537	5.0078	4.6177	4.3481	3.1117	2.9243	2.8842	2.2099		1.7904	1.7921	1.1029	3.1126	5.4146
H10	2.5464	5.6977	4.9626	4.7957	3.7957	4.3143	3.5407	2.1987	1.7904		1.7885	1.1043	2.5146	5.3280
H11	3.1192	4.9604	4.8138	4.2637	2.5764	3.7658	2.8405	2.2056	1.7921	1.7885		1.1058	2.5463	4.7294
C12	2.2015	4.7920	4.3066	3.9897	2.7746	3.3396	2.5931	1.5587	1.1029	1.1043	1.1058		2.1898	4.7120
H13	1.7898	3.8168	3.0032	2.7830	2.5948	3.8119	2.1519	1.1071	3.1126	2.5146	2.5463	2.1898		2.8830
Cl14	3.8775	2.4404	2.4558	1.9083	2.9855	4.5223	2.8221	3.3897	5.4146	5.3280	4.7294	4.7120	2.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.868	H1	C8	C12	110.207
H1	C8	H13	107.881	H2	C4	H3	111.470
H2	C4	C7	111.990	H2	C4	Cl14	105.361
H3	C4	C7	111.954	H3	C4	Cl14	106.356
C4	C7	H5	110.886	C4	C7	Cl6	105.068
C4	C7	C8	115.187	H5	C7	Cl6	104.193
H5	C7	C8	111.526	Cl6	C7	C8	109.177
C7	C4	Cl14	109.316	C7	C8	C12	113.233
C7	C8	H13	107.195	C8	C12	H9	111.099
C8	C12	H10	110.138	C8	C12	H11	110.590
H9	C12	H10	108.414	H9	C12	H11	108.469
H10	C12	H11	108.043	C12	C8	H13	109.282

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-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, 1,2-dichloro-)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)