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	hartrees
Energy at 0K	-1076.141343
Energy at 298.15K	-1076.150529
HF Energy	-1075.132484
Nuclear repulsion energy	351.718777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3051	1.57
2	A	3220	3041	6.36
3	A	3203	3025	8.32
4	A	3176	2999	3.85
5	A	3150	2975	9.23
6	A	3141	2967	4.16
7	A	3110	2937	9.58
8	A	3106	2934	2.68
9	A	1523	1438	3.28
10	A	1515	1431	4.40
11	A	1513	1429	6.03
12	A	1496	1413	1.56
13	A	1428	1348	5.52
14	A	1402	1324	9.49
15	A	1355	1280	7.48
16	A	1338	1264	12.77
17	A	1301	1229	16.63
18	A	1278	1207	15.74
19	A	1198	1132	7.71
20	A	1147	1083	4.56
21	A	1136	1073	3.57
22	A	1089	1029	1.37
23	A	1053	995	15.72
24	A	975	920	1.06
25	A	937	885	5.49
26	A	803	759	31.43
27	A	788	744	7.10
28	A	671	634	20.12
29	A	442	418	2.18
30	A	417	394	3.73
31	A	343	324	2.68
32	A	265	250	0.27
33	A	248	234	0.20
34	A	152	144	1.85
35	A	121	115	1.17
36	A	79	74	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	1.499	-0.103
H2	-2.206	1.510	-1.193
H3	-3.184	1.314	0.269
H4	-1.847	2.479	0.249
C5	-1.214	0.432	0.387
H6	-1.213	0.392	1.479
Cl7	-1.813	-1.183	-0.137
C8	0.200	0.653	-0.132
H9	0.513	1.658	0.167
H10	0.197	0.619	-1.225
C11	1.191	-0.358	0.413
H12	1.212	-0.348	1.503
H13	0.968	-1.366	0.071
Cl14	2.846	0.029	-0.140

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0907	1.0895	1.0924	1.5181	2.1577	2.7062	2.5227	2.7077	2.7690	3.8807	4.1803	4.2579	5.2332
H2	1.0907		1.7704	1.7738	2.1550	3.0620	2.9192	2.7654	3.0434	2.5630	4.1969	4.7336	4.4662	5.3684
H3	1.0895	1.7704		1.7733	2.1615	2.4895	2.8775	3.4710	3.7140	3.7612	4.6863	4.8590	4.9462	6.1786
H4	1.0924	1.7738	1.7733		2.1467	2.5038	3.6820	2.7692	2.4998	3.1316	4.1603	4.3501	4.7688	5.3078
C5	1.5181	2.1550	2.1615	2.1467		1.0921	1.8004	1.5222	2.1288	2.1505	2.5321	2.7821	2.8455	4.1137
H6	2.1577	3.0620	2.4895	2.5038	1.0921		2.3348	2.1584	2.5099	3.0574	2.7346	2.5354	3.1355	4.3846
Cl7	2.7062	2.9192	2.8775	3.6820	1.8004	2.3348		2.7236	3.6834	2.9101	3.1632	3.5406	2.7947	4.8134
C8	2.5227	2.7654	3.4710	2.7692	1.5222	2.1584	2.7236		1.0943	1.0927	1.5178	2.1684	2.1699	2.7185
H9	2.7077	3.0434	3.7140	2.4998	2.1288	2.5099	3.6834	1.0943		1.7647	2.1415	2.5096	3.0595	2.8616
H10	2.7690	2.5630	3.7612	3.1316	2.1505	3.0574	2.9101	1.0927	1.7647		2.1511	3.0671	2.4930	2.9220
C11	3.8807	4.1969	4.6863	4.1603	2.5321	2.7346	3.1632	1.5178	2.1415	2.1511		1.0901	1.0875	1.7872
H12	4.1803	4.7336	4.8590	4.3501	2.7821	2.5354	3.5406	2.1684	2.5096	3.0671	1.0901		1.7741	2.3480
H13	4.2579	4.4662	4.9462	4.7688	2.8455	3.1355	2.7947	2.1699	3.0595	2.4930	1.0875	1.7741		2.3488
Cl14	5.2332	5.3684	6.1786	5.3078	4.1137	4.3846	4.8134	2.7185	2.8616	2.9220	1.7872	2.3480	2.3488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.440	C1	C5	Cl7	108.976
C1	C5	C8	112.145	H2	C1	H3	108.595
H2	C1	H4	108.685	H2	C1	C5	110.315
H3	C1	H4	108.728	H3	C1	C5	110.908
H4	C1	C5	109.559	C5	C8	H9	107.777
C5	C8	H10	109.555	C5	C8	C11	112.800
H6	C5	Cl7	104.990	H6	C5	C8	110.208
Cl7	C5	C8	109.830	C8	C11	H12	111.446
C8	C11	H13	111.723	C8	C11	Cl14	110.418
H9	C8	H10	107.585	H9	C8	C11	109.060
H10	C8	C11	109.907	H12	C11	H13	109.114
H12	C11	Cl14	106.870	H13	C11	Cl14	107.056

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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