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	hartrees
Energy at 0K	-56.753983
Energy at 298.15K	-56.763112
HF Energy	-55.993310
Nuclear repulsion energy	131.868487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3067	12.87
2	A	3206	3044	22.26
3	A	3191	3029	27.06
4	A	3179	3018	7.95
5	A	3144	2985	15.55
6	A	3140	2981	22.11
7	A	3105	2948	13.77
8	A	3089	2932	17.98
9	A	1524	1447	5.63
10	A	1521	1444	2.14
11	A	1512	1436	7.40
12	A	1502	1426	1.94
13	A	1445	1372	7.48
14	A	1433	1361	13.10
15	A	1375	1305	7.14
16	A	1354	1286	16.75
17	A	1312	1246	26.19
18	A	1290	1225	16.83
19	A	1212	1151	7.59
20	A	1155	1096	5.08
21	A	1143	1085	4.61
22	A	1095	1040	2.27
23	A	1060	1006	14.90
24	A	986	936	1.24
25	A	941	894	6.42
26	A	804	763	20.65
27	A	793	753	20.27
28	A	668	634	22.79
29	A	442	420	2.24
30	A	415	394	4.07
31	A	342	325	2.64
32	A	259	245	0.45
33	A	244	232	0.14
34	A	152	144	2.22
35	A	117	112	1.23
36	A	74	71	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.195	1.525	-0.098
H2	-2.229	1.544	-1.201
H3	-3.212	1.339	0.285
H4	-1.850	2.510	0.266
C5	-1.224	0.436	0.388
H6	-1.214	0.396	1.491
Cl7	-1.846	-1.193	-0.137
C8	0.205	0.652	-0.145
H9	0.522	1.668	0.157
H10	0.200	0.608	-1.249
C11	1.208	-0.369	0.416
H12	1.221	-0.352	1.518
H13	0.986	-1.388	0.067
Cl14	2.882	0.029	-0.139

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1033	1.1023	1.1056	1.5377	2.1824	2.7401	2.5544	2.7327	2.8109	3.9283	4.2197	4.3167	5.2929
H2	1.1033		1.7935	1.7967	2.1819	3.0975	2.9608	2.7990	3.0703	2.6036	4.2526	4.7844	4.5323	5.4353
H3	1.1023	1.7935		1.7959	2.1857	2.5167	2.9077	3.5116	3.7501	3.8117	4.7399	4.9021	5.0109	6.2472
H4	1.1056	1.7967	1.7959		2.1696	2.5248	3.7245	2.8008	2.5191	3.1800	4.2025	4.3805	4.8247	5.3579
C5	1.5377	2.1819	2.1857	2.1696		1.1042	1.8209	1.5400	2.1487	2.1761	2.5616	2.8067	2.8837	4.1593
H6	2.1824	3.0975	2.5167	2.5248	1.1042		2.3610	2.1810	2.5319	3.0906	2.7580	2.5478	3.1707	4.4237
Cl7	2.7401	2.9608	2.9077	3.7245	1.8209	2.3610		2.7581	3.7248	2.9437	3.2106	3.5855	2.8463	4.8830
C8	2.5544	2.7990	3.5116	2.8008	1.5400	2.1810	2.7581		1.1065	1.1042	1.5371	2.1922	2.1944	2.7484
H9	2.7327	3.0703	3.7501	2.5191	2.1487	2.5319	3.7248	1.1065		1.7893	2.1649	2.5335	3.0921	2.8883
H10	2.8109	2.6036	3.8117	3.1800	2.1761	3.0906	2.9437	1.1042	1.7893		2.1775	3.1013	2.5166	2.9592
C11	3.9283	4.2526	4.7399	4.2025	2.5616	2.7580	3.2106	1.5371	2.1649	2.1775		1.1023	1.0993	1.8082
H12	4.2197	4.7844	4.9021	4.3805	2.8067	2.5478	3.5855	2.1922	2.5335	3.1013	1.1023		1.7987	2.3766
H13	4.3167	4.5323	5.0109	4.8247	2.8837	3.1707	2.8463	2.1944	3.0921	2.5166	1.0993	1.7987		2.3755
Cl14	5.2929	5.4353	6.2472	5.3579	4.1593	4.4237	4.8830	2.7484	2.8883	2.9592	1.8082	2.3766	2.3755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.316	C1	C5	Cl7	109.048
C1	C5	C8	112.185	H2	C1	H3	108.815
H2	C1	H4	108.861	H2	C1	C5	110.332
H3	C1	H4	108.866	H3	C1	C5	110.692
H4	C1	C5	109.237	C5	C8	H9	107.435
C5	C8	H10	109.660	C5	C8	C11	112.706
H6	C5	Cl7	104.981	H6	C5	C8	110.045
Cl7	C5	C8	110.015	C8	C11	H12	111.250
C8	C11	H13	111.603	C8	C11	Cl14	110.217
H9	C8	H10	108.073	H9	C8	C11	108.861
H10	C8	C11	109.968	H12	C11	H13	109.573
H12	C11	Cl14	106.969	H13	C11	Cl14	107.037

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-)