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	hartrees
Energy at 0K	-56.340693
Energy at 298.15K	-56.349656
HF Energy	-55.894132
Nuclear repulsion energy	131.269494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3091	7.30
2	A	3092	3018	34.09
3	A	3084	3010	30.58
4	A	3073	2999	28.59
5	A	3065	2991	8.33
6	A	3049	2976	2.08
7	A	2988	2916	15.98
8	A	2972	2901	36.46
9	A	1533	1497	8.59
10	A	1525	1489	8.87
11	A	1504	1468	1.65
12	A	1496	1460	7.13
13	A	1455	1420	5.61
14	A	1421	1387	0.99
15	A	1368	1335	8.84
16	A	1349	1316	0.98
17	A	1317	1285	9.26
18	A	1268	1237	14.26
19	A	1222	1193	11.83
20	A	1153	1125	0.97
21	A	1110	1083	1.84
22	A	1087	1061	2.14
23	A	1038	1013	0.35
24	A	962	939	7.38
25	A	832	812	2.30
26	A	822	802	12.77
27	A	703	686	26.55
28	A	629	614	44.27
29	A	451	441	2.01
30	A	367	358	1.70
31	A	279	272	0.05
32	A	236	230	0.72
33	A	209	204	3.31
34	A	176	172	4.33
35	A	107	105	4.90
36	A	86	84	1.45

Atom	x (Å)	y (Å)	z (Å)
H1	-0.937	-0.470	1.529
H2	1.885	1.450	-0.205
H3	1.452	0.631	1.355
C4	1.427	0.571	0.260
H5	0.005	0.145	-1.352
Cl6	-0.917	1.996	-0.061
C7	-0.003	0.318	-0.266
C8	-0.789	-0.788	0.481
H9	-2.828	-0.253	-0.184
H10	-2.659	-1.941	0.380
H11	-2.017	-1.469	-1.219
C12	-2.161	-1.130	-0.178
H13	-0.150	-1.689	0.484
Cl14	2.539	-0.894	-0.221

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8283	2.6360	2.8775	3.0926	2.9336	2.1714	1.1047	2.5599	2.5395	3.1167	2.2018	1.7883	3.9153
H2	3.8283		1.8144	1.0951	2.5598	2.8579	2.2023	3.5541	5.0112	5.6998	4.9774	4.7993	3.8038	2.4339
H3	2.6360	1.8144		1.0970	3.1074	3.0785	2.2007	2.7927	4.6329	4.9461	4.8028	4.3020	2.9507	2.4484
C4	2.8775	1.0951	1.0970		2.1908	2.7611	1.5443	2.6087	4.3560	4.7973	4.2668	3.9949	2.7645	1.9017
H5	3.0926	2.5598	3.1074	2.1908		2.4376	1.0996	2.2049	3.0902	3.8008	2.5906	2.7747	2.5993	2.9627
Cl6	2.9336	2.8579	3.0785	2.7611	2.4376		1.9209	2.8387	2.9539	4.3272	3.8150	3.3667	3.8026	4.5077
C7	2.1714	2.2023	2.2007	1.5443	1.0996	1.9209		1.5492	2.8830	3.5459	2.8560	2.6008	2.1477	2.8171
C8	1.1047	3.5541	2.7927	2.6087	2.2049	2.8387	1.5492		2.2096	2.1988	2.2048	1.5602	1.1048	3.4037
H9	2.5599	5.0112	4.6329	4.3560	3.0902	2.9539	2.8830	2.2096		1.7868	1.7906	1.1012	3.1105	5.4051
H10	2.5395	5.6998	4.9461	4.7973	3.8008	4.3272	3.5459	2.1988	1.7868		1.7861	1.1024	2.5237	5.3365
H11	3.1167	4.9774	4.8028	4.2668	2.5906	3.8150	2.8560	2.2048	1.7906	1.7861		1.1042	2.5363	4.6993
C12	2.2018	4.7993	4.3020	3.9949	2.7747	3.3667	2.6008	1.5602	1.1012	1.1024	1.1042		2.1899	4.7068
H13	1.7883	3.8038	2.9507	2.7645	2.5993	3.8026	2.1477	1.1048	3.1105	2.5237	2.5363	2.1899		2.8917
Cl14	3.9153	2.4339	2.4484	1.9017	2.9627	4.5077	2.8171	3.4037	5.4051	5.3365	4.6993	4.7068	2.8917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.644	H1	C8	C12	110.250
H1	C8	H13	108.063	H2	C4	H3	111.721
H2	C4	C7	111.982	H2	C4	Cl14	105.431
H3	C4	C7	111.734	H3	C4	Cl14	106.356
C4	C7	H5	110.795	C4	C7	Cl6	105.134
C4	C7	C8	114.978	H5	C7	Cl6	104.293
H5	C7	C8	111.568	Cl6	C7	C8	109.309
C7	C4	Cl14	109.233	C7	C8	C12	113.528
C7	C8	H13	106.846	C8	C12	H9	111.069
C8	C12	H10	110.159	C8	C12	H11	110.515
H9	C12	H10	108.360	H9	C12	H11	108.569
H10	C12	H11	108.083	C12	C8	H13	109.322

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: MP2/CEP-121G

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, 1,2-dichloro-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)