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	hartrees
Energy at 0K	-1070.715387
Energy at 298.15K	-1070.724586
HF Energy	-1070.081034
Nuclear repulsion energy	347.361647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3063	2.82
2	A	3184	3029	12.26
3	A	3168	3014	14.62
4	A	3158	3004	3.50
5	A	3144	2990	7.23
6	A	3137	2984	2.07
7	A	3098	2947	7.48
8	A	3089	2939	5.81
9	A	1596	1519	5.79
10	A	1588	1510	8.94
11	A	1583	1506	6.08
12	A	1569	1493	2.56
13	A	1497	1424	7.86
14	A	1434	1364	8.15
15	A	1407	1338	7.08
16	A	1395	1327	8.69
17	A	1350	1284	15.70
18	A	1337	1272	18.34
19	A	1235	1175	5.38
20	A	1173	1116	13.08
21	A	1139	1084	0.79
22	A	1095	1041	4.96
23	A	1029	979	7.28
24	A	998	949	3.86
25	A	934	888	7.28
26	A	820	780	7.55
27	A	745	708	30.83
28	A	628	597	25.29
29	A	450	428	2.54
30	A	418	398	5.34
31	A	348	331	3.41
32	A	266	253	0.26
33	A	250	238	0.47
34	A	155	148	2.37
35	A	123	117	1.19
36	A	81	78	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.208	1.516	-0.117
H2	-2.222	1.510	-1.211
H3	-3.219	1.320	0.252
H4	-1.883	2.502	0.235
C5	-1.231	0.445	0.399
H6	-1.238	0.410	1.491
Cl7	-1.828	-1.204	-0.141
C8	0.201	0.669	-0.123
H9	0.512	1.679	0.172
H10	0.199	0.614	-1.217
C11	1.201	-0.351	0.445
H12	1.236	-0.306	1.535
H13	0.962	-1.362	0.118
Cl14	2.880	0.025	-0.153

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0940	1.0934	1.0961	1.5386	2.1798	2.7460	2.5539	2.7407	2.7960	3.9272	4.2327	4.2877	5.3025
H2	1.0940		1.7805	1.7852	2.1693	3.0789	2.9437	2.7856	3.0681	2.5810	4.2329	4.7746	4.4886	5.4177
H3	1.0934	1.7805		1.7837	2.1771	2.5081	2.9086	3.5017	3.7493	3.7864	4.7292	4.9137	4.9690	6.2483
H4	1.0961	1.7852	1.7837		2.1633	2.5240	3.7246	2.7977	2.5328	3.1626	4.2056	4.3935	4.7987	5.3821
C5	1.5386	2.1693	2.1771	2.1633		1.0931	1.8348	1.5405	2.1476	2.1638	2.5592	2.8185	2.8551	4.1692
H6	2.1798	3.0789	2.5081	2.5240	1.0931		2.3696	2.1781	2.5327	3.0722	2.7606	2.5763	3.1403	4.4508
Cl7	2.7460	2.9437	2.9086	3.7246	1.8348	2.3696		2.7613	3.7262	2.9272	3.2009	3.6062	2.8065	4.8658
C8	2.5539	2.7856	3.5017	2.7977	1.5405	2.1781	2.7613		1.0972	1.0950	1.5370	2.1846	2.1818	2.7556
H9	2.7407	3.0681	3.7493	2.5328	2.1476	2.5327	3.7262	1.0972		1.7780	2.1606	2.5147	3.0740	2.9066
H10	2.7960	2.5810	3.7864	3.1626	2.1638	3.0722	2.9272	1.0950	1.7780		2.1669	3.0814	2.5032	2.9441
C11	3.9272	4.2329	4.7292	4.2056	2.5592	2.7606	3.2009	1.5370	2.1606	2.1669		1.0914	1.0888	1.8216
H12	4.2327	4.7746	4.9137	4.3935	2.8185	2.5763	3.6062	2.1846	2.5147	3.0814	1.0914		1.7876	2.3791
H13	4.2877	4.4886	4.9690	4.7987	2.8551	3.1403	2.8065	2.1818	3.0740	2.5032	1.0888	1.7876		2.3822
Cl14	5.3025	5.4177	6.2483	5.3821	4.1692	4.4508	4.8658	2.7556	2.9066	2.9441	1.8216	2.3791	2.3822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.703	C1	C5	Cl7	108.665
C1	C5	C8	112.080	H2	C1	H3	108.975
H2	C1	H4	109.195	H2	C1	C5	109.828
H3	C1	H4	109.106	H3	C1	C5	110.480
H4	C1	C5	109.233	C5	C8	H9	107.835
C5	C8	H10	109.209	C5	C8	C11	112.527
H6	C5	Cl7	105.225	H6	C5	C8	110.438
Cl7	C5	C8	109.480	C8	C11	H12	111.308
C8	C11	H13	111.236	C8	C11	Cl14	109.972
H9	C8	H10	108.403	H9	C8	C11	109.075
H10	C8	C11	109.694	H12	C11	H13	110.152
H12	C11	Cl14	106.824	H13	C11	Cl14	107.168

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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