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	hartrees
Energy at 0K	-1076.003364
Energy at 298.15K	-1076.012547
HF Energy	-1075.156024
Nuclear repulsion energy	358.672525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3059	3.23
2	A	3199	3047	13.35
3	A	3183	3031	23.23
4	A	3153	3003	7.31
5	A	3134	2985	10.23
6	A	3129	2980	1.37
7	A	3090	2943	7.77
8	A	3088	2941	25.19
9	A	1506	1434	6.49
10	A	1495	1424	7.23
11	A	1480	1410	3.87
12	A	1473	1403	3.28
13	A	1416	1349	1.69
14	A	1402	1336	0.62
15	A	1338	1274	3.35
16	A	1328	1265	4.04
17	A	1299	1237	6.41
18	A	1252	1193	10.19
19	A	1211	1153	12.44
20	A	1156	1101	1.07
21	A	1109	1057	1.74
22	A	1082	1031	2.22
23	A	1069	1018	1.65
24	A	957	911	7.91
25	A	862	821	6.14
26	A	825	786	2.86
27	A	784	747	49.01
28	A	699	666	20.14
29	A	466	444	1.65
30	A	395	376	0.98
31	A	304	289	0.02
32	A	248	236	0.82
33	A	225	214	1.98
34	A	192	183	3.07
35	A	123	117	3.11
36	A	94	90	1.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.785	0.963	1.513
H2	-1.178	-1.764	-0.197
H3	-0.975	-0.900	1.364
C4	-1.023	-0.781	0.270
H5	0.165	0.021	-1.346
Cl6	1.570	-1.352	-0.031
C7	0.254	-0.131	-0.257
C8	0.619	1.176	0.441
H9	2.738	1.247	-0.080
H10	2.032	2.828	0.351
H11	1.670	2.094	-1.233
C12	1.837	1.874	-0.164
H13	-0.263	1.836	0.372
Cl14	-2.458	0.225	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7701	2.5673	2.8027	3.0730	2.8911	2.1470	1.1054	2.5360	2.5260	3.0982	2.1788	1.7783	3.7032
H2	3.7701		1.7953	1.0990	2.5121	2.7842	2.1730	3.5039	4.9412	5.6292	4.9060	4.7247	3.7580	2.3665
H3	2.5673	1.7953		1.1011	3.0807	2.9371	2.1744	2.7750	4.5254	4.8952	4.7647	4.2348	2.9964	2.3782
C4	2.8027	1.0990	1.1011		2.1602	2.6722	1.5267	2.5600	4.2872	4.7288	4.2163	3.9261	2.7275	1.7949
H5	3.0730	2.5121	3.0807	2.1602		2.3645	1.1033	2.1752	3.1187	3.7739	2.5642	2.7610	2.5358	2.9041
Cl6	2.8911	2.7842	2.9371	2.6722	2.3645		1.8100	2.7419	2.8495	4.2225	3.6508	3.2394	3.7001	4.3269
C7	2.1470	2.1730	2.1744	1.5267	1.1033	1.8100		1.5253	2.8461	3.5047	2.8119	2.5557	2.1288	2.7386
C8	1.1054	3.5039	2.7750	2.5600	2.1752	2.7419	1.5253		2.1836	2.1757	2.1792	1.5287	1.1041	3.2679
H9	2.5360	4.9412	4.5254	4.2872	3.1187	2.8495	2.8461	2.1836		1.7845	1.7849	1.1011	3.0920	5.2957
H10	2.5260	5.6292	4.8952	4.7288	3.7739	4.2225	3.5047	2.1757	1.7845		1.7826	1.1018	2.5001	5.2105
H11	3.0982	4.9060	4.7647	4.2163	2.5642	3.6508	2.8119	2.1792	1.7849	1.7826		1.1035	2.5261	4.6671
C12	2.1788	4.7247	4.2348	3.9261	2.7610	3.2394	2.5557	1.5287	1.1011	1.1018	1.1035		2.1679	4.6005
H13	1.7783	3.7580	2.9964	2.7275	2.5358	3.7001	2.1288	1.1041	3.0920	2.5001	2.5261	2.1679		2.7660
Cl14	3.7032	2.3665	2.3782	1.7949	2.9041	4.3269	2.7386	3.2679	5.2957	5.2105	4.6671	4.6005	2.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.341	H1	C8	C12	110.586
H1	C8	H13	107.194	H2	C4	H3	109.373
H2	C4	C7	110.649	H2	C4	Cl14	107.263
H3	C4	C7	110.636	H3	C4	Cl14	108.004
C4	C7	H5	109.393	C4	C7	Cl6	106.110
C4	C7	C8	114.030	H5	C7	Cl6	105.948
H5	C7	C8	110.664	Cl6	C7	C8	110.296
C7	C4	Cl14	110.815	C7	C8	C12	113.618
C7	C8	H13	107.035	C8	C12	H9	111.231
C8	C12	H10	110.561	C8	C12	H11	110.735
H9	C12	H10	108.209	H9	C12	H11	108.123
H10	C12	H11	107.863	C12	C8	H13	109.809

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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