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	hartrees
Energy at 0K	-1076.088388
Energy at 298.15K	-1076.097598
HF Energy	-1075.203921
Nuclear repulsion energy	350.973812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3055	4.46
2	A	3195	3028	13.77
3	A	3178	3013	18.18
4	A	3159	2994	7.90
5	A	3141	2977	14.19
6	A	3132	2968	5.22
7	A	3095	2934	12.84
8	A	3086	2925	8.58
9	A	1517	1438	2.20
10	A	1515	1436	5.48
11	A	1511	1432	6.03
12	A	1493	1415	1.60
13	A	1440	1365	5.17
14	A	1429	1355	15.18
15	A	1375	1303	8.30
16	A	1354	1283	19.84
17	A	1320	1251	15.85
18	A	1300	1232	14.35
19	A	1211	1148	4.80
20	A	1154	1094	5.12
21	A	1147	1087	2.76
22	A	1097	1040	1.66
23	A	1061	1005	11.66
24	A	987	936	1.10
25	A	944	895	5.38
26	A	811	769	8.30
27	A	795	754	25.98
28	A	667	632	21.47
29	A	451	427	2.20
30	A	421	399	3.93
31	A	348	330	2.38
32	A	265	251	0.29
33	A	249	236	0.12
34	A	154	146	2.05
35	A	115	109	1.11
36	A	67	63	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.156	1.520	-0.103
H2	-2.192	1.523	-1.192
H3	-3.166	1.371	0.276
H4	-1.788	2.486	0.244
C5	-1.220	0.417	0.379
H6	-1.210	0.413	1.470
Cl7	-1.869	-1.170	-0.136
C8	0.207	0.634	-0.129
H9	0.513	1.635	0.178
H10	0.209	0.590	-1.218
C11	1.224	-0.358	0.424
H12	1.231	-0.316	1.511
H13	0.983	-1.367	0.109
Cl14	2.874	0.016	-0.147

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0894	1.0891	1.0905	1.5245	2.1430	2.7049	2.5234	2.6860	2.7749	3.9026	4.1775	4.2703	5.2505
H2	1.0894		1.7686	1.7747	2.1530	3.0461	2.9105	2.7699	3.0333	2.5754	4.2210	4.7337	4.4864	5.3876
H3	1.0891	1.7686		1.7728	2.1699	2.4836	2.8826	3.4762	3.6897	3.7728	4.7211	4.8695	4.9745	6.2051
H4	1.0905	1.7747	1.7728		2.1495	2.4768	3.6762	2.7472	2.4539	3.1175	4.1467	4.3101	4.7482	5.2906
C5	1.5245	2.1530	2.1699	2.1495		1.0903	1.7905	1.5298	2.1275	2.1503	2.5647	2.7980	2.8482	4.1473
H6	2.1430	3.0461	2.4836	2.4768	1.0903		2.3488	2.1474	2.4762	3.0447	2.7596	2.5485	3.1355	4.4105
Cl7	2.7049	2.9105	2.8826	3.6762	1.7905	2.3488		2.7499	3.6931	2.9301	3.2466	3.6131	2.8697	4.8892
C8	2.5234	2.7699	3.4762	2.7472	1.5298	2.1474	2.7499		1.0909	1.0906	1.5248	2.1548	2.1598	2.7383
H9	2.6860	3.0333	3.6897	2.4539	2.1275	2.4762	3.6931	1.0909		1.7702	2.1308	2.4707	3.0399	2.8817
H10	2.7749	2.5754	3.7728	3.1175	2.1503	3.0447	2.9301	1.0906	1.7702		2.1510	3.0528	2.4887	2.9298
C11	3.9026	4.2210	4.7211	4.1467	2.5647	2.7596	3.2466	1.5248	2.1308	2.1510		1.0887	1.0841	1.7853
H12	4.1775	4.7337	4.8695	4.3101	2.7980	2.5485	3.6131	2.1548	2.4707	3.0528	1.0887		1.7698	2.3577
H13	4.2703	4.4864	4.9745	4.7482	2.8482	3.1355	2.8697	2.1598	3.0399	2.4887	1.0841	1.7698		2.3566
Cl14	5.2505	5.3876	6.2051	5.2906	4.1473	4.4105	4.8892	2.7383	2.8817	2.9298	1.7853	2.3577	2.3566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.955	C1	C5	Cl7	109.100
C1	C5	C8	111.418	H2	C1	H3	108.559
H2	C1	H4	109.003	H2	C1	C5	109.795
H3	C1	H4	108.848	H3	C1	C5	111.154
H4	C1	C5	109.444	C5	C8	H9	107.356
C5	C8	H10	109.140	C5	C8	C11	114.200
H6	C5	Cl7	106.708	H6	C5	C8	108.928
Cl7	C5	C8	111.589	C8	C11	H12	109.958
C8	C11	H13	110.626	C8	C11	Cl14	111.397
H9	C8	H10	108.485	H9	C8	C11	107.951
H10	C8	C11	109.545	H12	C11	H13	109.082
H12	C11	Cl14	107.770	H13	C11	Cl14	107.922

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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