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	hartrees
Energy at 0K	-1076.066276
Energy at 298.15K	-1076.075518
HF Energy	-1075.118824
Nuclear repulsion energy	350.804414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3041	4.59
2	A	3237	3016	16.36
3	A	3220	2999	22.36
4	A	3197	2978	13.33
5	A	3186	2968	11.50
6	A	3174	2957	3.75
7	A	3139	2924	17.84
8	A	3133	2918	7.76
9	A	1550	1444	2.88
10	A	1547	1441	4.57
11	A	1541	1436	8.40
12	A	1535	1430	0.62
13	A	1475	1374	6.07
14	A	1462	1362	13.79
15	A	1398	1302	7.55
16	A	1375	1281	24.37
17	A	1341	1249	14.37
18	A	1322	1232	15.75
19	A	1227	1144	4.71
20	A	1172	1092	5.32
21	A	1160	1080	2.45
22	A	1113	1037	2.28
23	A	1077	1003	10.77
24	A	1001	933	0.87
25	A	955	890	5.43
26	A	813	758	19.51
27	A	803	748	15.08
28	A	672	626	23.77
29	A	454	423	1.76
30	A	425	396	3.99
31	A	350	326	2.30
32	A	258	240	0.28
33	A	250	233	0.12
34	A	156	145	2.02
35	A	116	108	1.14
36	A	77	72	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.171	1.511	-0.101
H2	-2.205	1.532	-1.188
H3	-3.175	1.333	0.274
H4	-1.832	2.483	0.257
C5	-1.214	0.436	0.381
H6	-1.210	0.400	1.469
Cl7	-1.828	-1.185	-0.135
C8	0.201	0.647	-0.136
H9	0.510	1.651	0.159
H10	0.202	0.608	-1.225
C11	1.194	-0.360	0.414
H12	1.208	-0.341	1.500
H13	0.969	-1.364	0.076
Cl14	2.856	0.026	-0.139

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0879	1.0865	1.0896	1.5182	2.1500	2.7182	2.5248	2.6971	2.7764	3.8847	4.1727	4.2612	5.2416
H2	1.0879		1.7659	1.7696	2.1559	3.0547	2.9381	2.7715	3.0334	2.5786	4.2075	4.7313	4.4790	5.3836
H3	1.0865	1.7659		1.7682	2.1586	2.4815	2.8843	3.4691	3.7004	3.7647	4.6875	4.8490	4.9478	6.1842
H4	1.0896	1.7696	1.7682		2.1425	2.4893	3.6890	2.7679	2.4880	3.1382	4.1556	4.3321	4.7626	5.3078
C5	1.5182	2.1559	2.1586	2.1425		1.0877	1.8083	1.5215	2.1210	2.1481	2.5366	2.7787	2.8458	4.1234
H6	2.1500	3.0547	2.4815	2.4893	1.0877		2.3381	2.1507	2.4975	3.0478	2.7328	2.5290	3.1302	4.3876
Cl7	2.7182	2.9381	2.8843	3.6890	1.8083	2.3381		2.7333	3.6868	2.9190	3.1805	3.5499	2.8103	4.8375
C8	2.5248	2.7715	3.4691	2.7679	1.5215	2.1507	2.7333		1.0909	1.0895	1.5173	2.1600	2.1630	2.7263
H9	2.6971	3.0334	3.7004	2.4880	2.1210	2.4975	3.6868	1.0909		1.7594	2.1390	2.5006	3.0507	2.8688
H10	2.7764	2.5786	3.7647	3.1382	2.1481	3.0478	2.9190	1.0895	1.7594		2.1465	3.0556	2.4840	2.9259
C11	3.8847	4.2075	4.6875	4.1556	2.5366	2.7328	3.1805	1.5173	2.1390	2.1465		1.0860	1.0835	1.7930
H12	4.1727	4.7313	4.8490	4.3321	2.7787	2.5290	3.5499	2.1600	2.5006	3.0556	1.0860		1.7695	2.3526
H13	4.2612	4.4790	4.9478	4.7626	2.8458	3.1302	2.8103	2.1630	3.0507	2.4840	1.0835	1.7695		2.3536
Cl14	5.2416	5.3836	6.1842	5.3078	4.1234	4.3876	4.8375	2.7263	2.8688	2.9259	1.7930	2.3526	2.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.087	C1	C5	Cl7	109.285
C1	C5	C8	112.320	H2	C1	H3	108.602
H2	C1	H4	108.712	H2	C1	C5	110.547
H3	C1	H4	108.696	H3	C1	C5	110.849
H4	C1	C5	109.385	C5	C8	H9	107.418
C5	C8	H10	109.607	C5	C8	C11	113.177
H6	C5	Cl7	104.933	H6	C5	C8	109.910
Cl7	C5	C8	110.045	C8	C11	H12	111.058
C8	C11	H13	111.450	C8	C11	Cl14	110.612
H9	C8	H10	107.599	H9	C8	C11	109.096
H10	C8	C11	109.768	H12	C11	H13	109.296
H12	C11	Cl14	107.031	H13	C11	Cl14	107.221

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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