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	hartrees
Energy at 0K	-56.749458
Energy at 298.15K	-56.758532
HF Energy	-55.991629
Nuclear repulsion energy	126.789825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	2972	0.00
2	A_g	3102	2945	0.00
3	A_g	1522	1445	0.00
4	A_g	1518	1441	0.00
5	A_g	1439	1366	0.00
6	A_g	1339	1271	0.00
7	A_g	1118	1061	0.00
8	A_g	1075	1020	0.00
9	A_g	804	764	0.00
10	A_g	333	316	0.00
11	A_g	226	215	0.00
12	A_u	3216	3053	51.70
13	A_u	3180	3019	19.61
14	A_u	1349	1281	3.28
15	A_u	1158	1100	1.60
16	A_u	924	877	0.67
17	A_u	754	716	6.20
18	A_u	105	100	0.97
19	A_u	62	59	5.56
20	B_g	3213	3050	0.00
21	B_g	3163	3003	0.00
22	B_g	1357	1288	0.00
23	B_g	1287	1222	0.00
24	B_g	1097	1042	0.00
25	B_g	795	755	0.00
26	B_g	155	147	0.00
27	B_u	3132	2974	68.02
28	B_u	3107	2949	23.85
29	B_u	1531	1453	7.55
30	B_u	1516	1439	1.15
31	B_u	1397	1326	76.30
32	B_u	1246	1183	7.94
33	B_u	1072	1017	16.08
34	B_u	778	739	67.65
35	B_u	425	404	11.76
36	B_u	101	96	5.20

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.457	-3.118	0.000
Cl2	-1.457	3.118	0.000
C3	-1.440	1.310	0.000
C4	1.440	-1.310	0.000
C5	0.000	0.773	0.000
C6	0.000	-0.773	0.000
H7	-1.988	0.984	0.899
H8	-1.988	0.984	-0.899
H9	1.988	-0.984	-0.899
H10	1.988	-0.984	0.899
H11	0.529	1.155	-0.892
H12	-0.529	-1.155	-0.892
H13	-0.529	-1.155	0.892
H14	0.529	1.155	0.892

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8836	5.2917	1.8080	4.1553	2.7607	5.4317	5.4317	2.3754	2.3754	4.4626	2.9321	2.9321	4.4626
Cl2	6.8836		1.8080	5.2917	2.7607	4.1553	2.3754	2.3754	5.4317	5.4317	2.9321	4.4626	4.4626	2.9321
C3	5.2917	1.8080		3.8933	1.5366	2.5326	1.1020	1.1020	4.2212	4.2212	2.1674	2.7751	2.7751	2.1674
C4	1.8080	5.2917	3.8933		2.5326	1.5366	4.2212	4.2212	1.1020	1.1020	2.7751	2.1674	2.1674	2.7751
C5	4.1553	2.7607	1.5366	2.5326		1.5467	2.1916	2.1916	2.8013	2.8013	1.1053	2.1895	2.1895	1.1053
C6	2.7607	4.1553	2.5326	1.5366	1.5467		2.8013	2.8013	2.1916	2.1916	2.1895	1.1053	1.1053	2.1895
H7	5.4317	2.3754	1.1020	4.2212	2.1916	2.8013		1.7977	4.7862	4.4358	3.0939	3.1479	2.5888	2.5227
H8	5.4317	2.3754	1.1020	4.2212	2.1916	2.8013	1.7977		4.4358	4.7862	2.5227	2.5888	3.1479	3.0939
H9	2.3754	5.4317	4.2212	1.1020	2.8013	2.1916	4.7862	4.4358		1.7977	2.5888	2.5227	3.0939	3.1479
H10	2.3754	5.4317	4.2212	1.1020	2.8013	2.1916	4.4358	4.7862	1.7977		3.1479	3.0939	2.5227	2.5888
H11	4.4626	2.9321	2.1674	2.7751	1.1053	2.1895	3.0939	2.5227	2.5888	3.1479		2.5407	3.1048	1.7844
H12	2.9321	4.4626	2.7751	2.1674	2.1895	1.1053	3.1479	2.5888	2.5227	3.0939	2.5407		1.7844	3.1048
H13	2.9321	4.4626	2.7751	2.1674	2.1895	1.1053	2.5888	3.1479	3.0939	2.5227	3.1048	1.7844		2.5407
H14	4.4626	2.9321	2.1674	2.7751	1.1053	2.1895	2.5227	3.0939	3.1479	2.5888	1.7844	3.1048	2.5407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.007	Cl1	C4	H9	106.917
Cl1	C4	H10	106.917	Cl2	C3	C5	111.007
Cl2	C3	H7	106.917	Cl2	C3	H8	106.917
C3	C5	C6	110.447	C3	C5	H11	109.157
C3	C5	H14	109.157	C4	C6	C5	110.447
C4	C6	H12	109.157	C4	C6	H13	109.157
C5	C3	H7	111.252	C5	C3	H8	111.252
C5	C6	H12	110.190	C5	C6	H13	110.190
C6	C4	H9	111.252	C6	C4	H10	111.252
C6	C5	H11	110.190	C6	C5	H14	110.190
H7	C3	H8	109.307	H9	C4	H10	109.307
H11	C5	H14	107.643	H12	C6	H13	107.643

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

using model chemistry: MP2/CEP-31G*

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

using model chemistry: MP2/CEP-31G*

States and conformations

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