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	hartrees
Energy at 0K	-185.909413
Energy at 298.15K	-185.918384
HF Energy	-185.489762
Nuclear repulsion energy	199.069823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3086	12.45
2	A	3152	3036	32.32
3	A	3132	3016	42.52
4	A	3120	3005	10.76
5	A	3111	2996	0.54
6	A	3108	2993	19.95
7	A	3047	2935	16.95
8	A	3026	2915	19.95
9	A	1538	1482	8.30
10	A	1529	1472	4.29
11	A	1528	1472	8.88
12	A	1513	1457	2.18
13	A	1463	1409	6.22
14	A	1432	1380	11.74
15	A	1390	1339	6.22
16	A	1352	1302	10.00
17	A	1321	1272	14.34
18	A	1316	1268	26.17
19	A	1201	1157	9.60
20	A	1146	1103	5.89
21	A	1134	1093	4.09
22	A	1085	1045	3.59
23	A	1045	1007	9.11
24	A	997	960	2.18
25	A	926	891	6.36
26	A	825	795	6.32
27	A	711	685	23.80
28	A	594	572	19.77
29	A	435	419	2.85
30	A	397	382	5.90
31	A	332	320	4.09
32	A	243	234	0.66
33	A	232	223	0.08
34	A	148	143	2.71
35	A	109	105	1.36
36	A	71	68	4.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.187	-0.939	-0.070
H2	2.235	-1.018	-1.169
H3	3.152	-0.554	0.298
H4	2.022	-1.948	0.353
C5	1.024	-0.012	0.356
H6	0.998	0.122	1.450
Cl7	1.390	1.749	-0.299
C8	-0.355	-0.479	-0.179
H9	-0.500	-1.526	0.152
H10	-0.345	-0.469	-1.284
C11	-1.526	0.383	0.345
H12	-1.588	0.374	1.443
H13	-1.491	1.411	-0.037
Cl14	-3.170	-0.337	-0.261

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1036	1.1023	1.1061	1.5466	2.2019	2.8129	2.5852	2.7596	2.8470	3.9632	4.2735	4.3650	5.3945
H2	1.1036		1.7920	1.7964	2.1917	3.1129	3.0212	2.8243	3.0797	2.6399	4.2896	4.8350	4.5899	5.5230
H3	1.1023	1.7920		1.7949	2.1964	2.5344	2.9606	3.5399	3.7824	3.8392	4.7713	4.9638	5.0531	6.3508
H4	1.1061	1.7964	1.7949		2.1779	2.5563	3.8067	2.8443	2.5655	3.2360	4.2457	4.4289	4.8765	5.4716
C5	1.5466	2.1917	2.1964	2.1779		1.1027	1.9141	1.5512	2.1585	2.1846	2.5809	2.8558	2.9168	4.2523
H6	2.2019	3.1129	2.5344	2.5563	1.1027		2.4213	2.2008	2.5776	3.1026	2.7676	2.5979	3.1731	4.5290
Cl7	2.8129	3.0212	2.9606	3.8067	1.9141	2.4213		2.8327	3.8084	2.9829	3.2838	3.7138	2.9127	5.0148
C8	2.5852	2.8243	3.5399	2.8443	1.5512	2.2008	2.8327		1.1076	1.1053	1.5461	2.2093	2.2105	2.8204
H9	2.7596	3.0797	3.7824	2.5655	2.1585	2.5776	3.8084	1.1076		1.7903	2.1763	2.5423	3.1060	2.9522
H10	2.8470	2.6399	3.8392	3.2360	2.1846	3.1026	2.9829	1.1053	1.7903		2.1852	3.1136	2.5308	3.0078
C11	3.9632	4.2896	4.7713	4.2457	2.5809	2.7676	3.2838	1.5461	2.1763	2.1852		1.1001	1.0971	1.8947
H12	4.2735	4.8350	4.9638	4.4289	2.8558	2.5979	3.7138	2.2093	2.5423	3.1136	1.1001		1.8095	2.4323
H13	4.3650	4.5899	5.0531	4.8765	2.9168	3.1731	2.9127	2.2105	3.1060	2.5308	1.0971	1.8095		2.4343
Cl14	5.3945	5.5230	6.3508	5.4716	4.2523	4.5290	5.0148	2.8204	2.9522	3.0078	1.8947	2.4323	2.4343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.328	C1	C5	Cl7	108.279
C1	C5	C8	113.135	H2	C1	H3	108.659
H2	C1	H4	108.778	H2	C1	C5	110.470
H3	C1	H4	108.732	H3	C1	C5	110.909
H4	C1	C5	109.247	C5	C8	H9	107.375
C5	C8	H10	109.499	C5	C8	C11	112.869
H6	C5	Cl7	103.468	H6	C5	C8	110.919
Cl7	C5	C8	109.211	C8	C11	H12	112.105
C8	C11	H13	112.389	C8	C11	Cl14	109.693
H9	C8	H10	107.996	H9	C8	C11	109.068
H10	C8	C11	109.888	H12	C11	H13	110.889
H12	C11	Cl14	105.530	H13	C11	Cl14	105.806

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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