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	hartrees
Energy at 0K	-56.278565
Energy at 298.15K	-56.287498
HF Energy	-55.883717
Nuclear repulsion energy	128.760904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3103	18.86
2	A	3161	3055	45.29
3	A	3144	3038	59.99
4	A	3136	3030	3.69
5	A	3117	3012	9.85
6	A	3108	3003	30.55
7	A	3060	2956	22.30
8	A	3037	2934	27.08
9	A	1525	1474	6.37
10	A	1515	1464	1.67
11	A	1513	1462	10.77
12	A	1504	1454	1.27
13	A	1455	1406	4.79
14	A	1429	1381	12.87
15	A	1380	1334	8.42
16	A	1347	1302	13.70
17	A	1311	1267	26.48
18	A	1307	1263	30.27
19	A	1196	1155	9.52
20	A	1141	1103	4.59
21	A	1132	1094	5.66
22	A	1082	1046	3.11
23	A	1046	1011	10.26
24	A	993	960	2.29
25	A	924	893	6.89
26	A	815	787	7.85
27	A	717	692	26.95
28	A	599	578	25.21
29	A	428	414	2.40
30	A	394	380	5.79
31	A	327	316	3.23
32	A	237	229	0.77
33	A	227	220	0.02
34	A	145	140	3.02
35	A	108	105	1.21
36	A	68	66	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.222	1.585	-0.106
H2	-2.250	1.611	-1.215
H3	-3.248	1.402	0.271
H4	-1.873	2.573	0.268
C5	-1.243	0.479	0.392
H6	-1.237	0.423	1.501
Cl7	-1.924	-1.231	-0.141
C8	0.211	0.658	-0.153
H9	0.533	1.693	0.102
H10	0.209	0.560	-1.260
C11	1.216	-0.356	0.470
H12	1.265	-0.264	1.572
H13	1.000	-1.397	0.174
Cl14	2.973	0.008	-0.154

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1096	1.1082	1.1124	1.5592	2.2145	2.8321	2.6044	2.7651	2.8800	3.9902	4.2891	4.3996	5.4298
H2	1.1096		1.8028	1.8068	2.2089	3.1328	3.0559	2.8445	3.0795	2.6746	4.3268	4.8619	4.6413	5.5654
H3	1.1082	1.8028		1.8058	2.2109	2.5525	2.9762	3.5637	3.7959	3.8740	4.8019	4.9835	5.0887	6.3898
H4	1.1124	1.8068	1.8058		2.1903	2.5590	3.8262	2.8612	2.5671	3.2742	4.2616	4.4267	4.9016	5.4992
C5	1.5592	2.2089	2.2109	2.1903		1.1101	1.9165	1.5633	2.1707	2.2011	2.5979	2.8695	2.9324	4.2774
H6	2.2145	3.1328	2.5525	2.5590	1.1101		2.4300	2.2110	2.5891	3.1197	2.7723	2.5954	3.1746	4.5429
Cl7	2.8321	3.0559	2.9762	3.8262	1.9165	2.4300		2.8513	3.8273	3.0022	3.3169	3.7477	2.9462	5.0521
C8	2.6044	2.8445	3.5637	2.8612	1.5633	2.2110	2.8513		1.1134	1.1109	1.5579	2.2223	2.2258	2.8376
H9	2.7651	3.0795	3.7959	2.5671	2.1707	2.5891	3.8273	1.1134		1.8006	2.1911	2.5549	3.1262	2.9765
H10	2.8800	2.6746	3.8740	3.2742	2.2011	3.1197	3.0022	1.1109	1.8006		2.2014	3.1329	2.5519	3.0275
C11	3.9902	4.3268	4.8019	4.2616	2.5979	2.7723	3.3169	1.5579	2.1911	2.2014		1.1071	1.1039	1.9003
H12	4.2891	4.8619	4.9835	4.4267	2.8695	2.5954	3.7477	2.2223	2.5549	3.1329	1.1071		1.8197	2.4443
H13	4.3996	4.6413	5.0887	4.9016	2.9324	3.1746	2.9462	2.2258	3.1262	2.5519	1.1039	1.8197		2.4446
Cl14	5.4298	5.5654	6.3898	5.4992	4.2774	4.5429	5.0521	2.8376	2.9765	3.0275	1.9003	2.4443	2.4446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.998	C1	C5	Cl7	108.704
C1	C5	C8	113.036	H2	C1	H3	108.760
H2	C1	H4	108.808	H2	C1	C5	110.592
H3	C1	H4	108.818	H3	C1	C5	110.827
H4	C1	C5	108.992	C5	C8	H9	107.186
C5	C8	H10	109.635	C5	C8	C11	112.678
H6	C5	Cl7	103.585	H6	C5	C8	110.446
Cl7	C5	C8	109.630	C8	C11	H12	111.888
C8	C11	H13	112.357	C8	C11	Cl14	109.881
H9	C8	H10	108.098	H9	C8	C11	109.081
H10	C8	C11	110.021	H12	C11	H13	110.775
H12	C11	Cl14	105.690	H13	C11	Cl14	105.857

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

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 (Butane, 1,3-dichloro-)

using model chemistry: MP2/CEP-31G

States and conformations

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