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	hartrees
Energy at 0K	-1075.453366
Energy at 298.15K	-1075.462240
HF Energy	-1074.996866
Nuclear repulsion energy	357.135762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3043	0.00
2	A_g	3146	3037	0.00
3	A_g	3124	3015	0.00
4	A_g	3037	2932	0.00
5	A_g	1536	1483	0.00
6	A_g	1532	1479	0.00
7	A_g	1465	1415	0.00
8	A_g	1422	1372	0.00
9	A_g	1305	1259	0.00
10	A_g	1217	1175	0.00
11	A_g	1159	1119	0.00
12	A_g	1053	1017	0.00
13	A_g	858	828	0.00
14	A_g	679	656	0.00
15	A_g	474	457	0.00
16	A_g	334	323	0.00
17	A_g	271	261	0.00
18	A_g	218	210	0.00
19	A_u	3153	3043	32.84
20	A_u	3152	3042	56.07
21	A_u	3132	3023	2.92
22	A_u	3037	2932	32.52
23	A_u	1537	1483	24.56
24	A_u	1530	1477	12.93
25	A_u	1464	1414	24.11
26	A_u	1352	1305	1.49
27	A_u	1242	1199	40.21
28	A_u	1115	1077	11.96
29	A_u	1048	1012	17.07
30	A_u	1000	965	14.94
31	A_u	615	594	51.59
32	A_u	353	340	3.30
33	A_u	328	317	2.74
34	A_u	239	230	3.12
35	A_u	192	185	3.94
36	A_u	60	58	3.81

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.995	1.240	-1.629
Cl2	0.995	-1.240	1.629
C3	-1.909	-0.450	0.418
C4	1.909	0.450	-0.418
C5	-0.662	0.396	0.073
C6	0.662	-0.396	-0.073
H7	-2.812	0.182	0.392
H8	2.812	-0.182	-0.392
H9	1.803	0.881	-1.427
H10	-1.803	-0.881	1.427
H11	-2.033	-1.269	-0.311
H12	2.033	1.269	0.311
H13	0.526	-1.238	-0.770
H14	-0.526	1.238	0.770

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5527	2.8076	3.2441	1.9291	2.8003	2.9172	4.2479	2.8283	3.8071	3.0185	3.5960	3.0321	2.4448
Cl2	4.5527		3.2441	2.8076	2.8003	1.9291	4.2479	2.9172	3.8071	2.8283	3.5960	3.0185	2.4448	3.0321
C3	2.8076	3.2441		4.0108	1.5461	2.6177	1.1022	4.7979	4.3540	1.1025	1.1040	4.3015	2.8220	2.2106
C4	3.2441	2.8076	4.0108		2.6177	1.5461	4.7979	1.1022	1.1025	4.3540	4.3015	1.1040	2.2106	2.8220
C5	1.9291	2.8003	1.5461	2.6177		1.5488	2.1848	3.5521	2.9261	2.1834	2.1909	2.8421	2.1891	1.1019
C6	2.8003	1.9291	2.6177	1.5461	1.5488		3.5521	2.1848	2.1834	2.9261	2.8421	2.1909	1.1019	2.1891
H7	2.9172	4.2479	1.1022	4.7979	2.1848	3.5521		5.6905	5.0103	1.7938	1.7911	4.9660	3.8094	2.5469
H8	4.2479	2.9172	4.7979	1.1022	3.5521	2.1848	5.6905		1.7938	5.0103	4.9660	1.7911	2.5469	3.8094
H9	2.8283	3.8071	4.3540	1.1025	2.9261	2.1834	5.0103	1.7938		4.9254	4.5368	1.7960	2.5602	3.2221
H10	3.8071	2.8283	1.1025	4.3540	2.1834	2.9261	1.7938	5.0103	4.9254		1.7960	4.5368	3.2221	2.5602
H11	3.0185	3.5960	1.1040	4.3015	2.1909	2.8421	1.7911	4.9660	4.5368	1.7960		4.8329	2.5996	3.1189
H12	3.5960	3.0185	4.3015	1.1040	2.8421	2.1909	4.9660	1.7911	1.7960	4.5368	4.8329		3.1189	2.5996
H13	3.0321	2.4448	2.8220	2.2106	2.1891	1.1019	3.8094	2.5469	2.5602	3.2221	2.5996	3.1189		3.1006
H14	2.4448	3.0321	2.2106	2.8220	1.1019	2.1891	2.5469	3.8094	3.2221	2.5602	3.1189	2.5996	3.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.268	Cl1	C5	C6	106.738
Cl1	C5	H14	104.176	Cl2	C6	C4	107.268
Cl2	C6	C5	106.738	Cl2	C6	H13	104.176
C3	C5	C6	115.518	C3	C5	H14	112.104
C4	C6	C5	115.518	C4	C6	H13	112.104
C5	C3	H7	110.042	C5	C3	H10	109.919
C5	C3	H11	110.417	C5	C6	H13	110.209
C6	C4	H8	110.042	C6	C4	H9	109.919
C6	C4	H12	110.417	C6	C5	H14	110.209
H7	C3	H10	108.901	H7	C3	H11	108.552
H8	C4	H9	108.901	H8	C4	H12	108.552
H9	C4	H12	108.972	H10	C3	H11	108.972

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

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, 2,3-dichloro-, (r*,s*)-)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)