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	hartrees
Energy at 0K	-1075.985203
Energy at 298.15K	-1075.994456
HF Energy	-1075.103778
Nuclear repulsion energy	350.491676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3033	5.07
2	A	3207	3010	13.59
3	A	3190	2993	18.10
4	A	3169	2973	13.65
5	A	3159	2964	8.53
6	A	3148	2954	3.58
7	A	3113	2921	16.41
8	A	3108	2916	3.10
9	A	1557	1461	3.58
10	A	1556	1460	5.58
11	A	1549	1454	8.51
12	A	1542	1447	0.69
13	A	1479	1387	7.92
14	A	1463	1373	12.04
15	A	1402	1316	7.48
16	A	1382	1297	21.11
17	A	1347	1264	14.20
18	A	1323	1241	12.33
19	A	1234	1158	5.94
20	A	1177	1104	6.53
21	A	1163	1091	1.88
22	A	1116	1047	2.99
23	A	1080	1013	11.91
24	A	1005	943	1.27
25	A	958	898	5.38
26	A	814	764	20.90
27	A	806	756	14.65
28	A	672	631	22.53
29	A	456	428	1.93
30	A	426	399	4.44
31	A	353	331	2.79
32	A	265	248	0.36
33	A	251	236	0.17
34	A	158	148	2.18
35	A	121	113	1.11
36	A	81	76	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	1.508	-0.103
H2	-2.206	1.526	-1.196
H3	-3.184	1.325	0.271
H4	-1.840	2.488	0.255
C5	-1.216	0.436	0.384
H6	-1.215	0.397	1.476
Cl7	-1.824	-1.186	-0.137
C8	0.201	0.649	-0.133
H9	0.512	1.660	0.156
H10	0.201	0.604	-1.226
C11	1.195	-0.355	0.423
H12	1.216	-0.330	1.514
H13	0.967	-1.368	0.093
Cl14	2.854	0.026	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0934	1.0924	1.0953	1.5193	2.1564	2.7177	2.5259	2.7030	2.7786	3.8866	4.1825	4.2636	5.2429
H2	1.0934		1.7752	1.7785	2.1605	3.0656	2.9371	2.7731	3.0379	2.5772	4.2105	4.7435	4.4836	5.3817
H3	1.0924	1.7752		1.7774	2.1634	2.4881	2.8856	3.4752	3.7130	3.7711	4.6934	4.8631	4.9513	6.1906
H4	1.0953	1.7785	1.7774		2.1491	2.5007	3.6951	2.7736	2.4949	3.1473	4.1620	4.3435	4.7715	5.3155
C5	1.5193	2.1605	2.1634	2.1491		1.0928	1.8089	1.5226	2.1298	2.1513	2.5375	2.7887	2.8458	4.1242
H6	2.1564	3.0656	2.4881	2.5007	1.0928		2.3411	2.1581	2.5147	3.0582	2.7361	2.5384	3.1287	4.3957
Cl7	2.7177	2.9371	2.8856	3.6951	1.8089	2.3411		2.7327	3.6938	2.9139	3.1811	3.5640	2.8059	4.8323
C8	2.5259	2.7731	3.4752	2.7736	1.5226	2.1581	2.7327		1.0964	1.0946	1.5190	2.1685	2.1694	2.7259
H9	2.7030	3.0379	3.7130	2.4949	2.1298	2.5147	3.6938	1.0964		1.7668	2.1450	2.5107	3.0626	2.8721
H10	2.7786	2.5772	3.7711	3.1473	2.1513	3.0582	2.9139	1.0946	1.7668		2.1517	3.0682	2.4932	2.9237
C11	3.8866	4.2105	4.6934	4.1620	2.5375	2.7361	3.1811	1.5190	2.1450	2.1517		1.0915	1.0891	1.7937
H12	4.1825	4.7435	4.8631	4.3435	2.7887	2.5384	3.5640	2.1685	2.5107	3.0682	1.0915		1.7770	2.3570
H13	4.2636	4.4836	4.9513	4.7715	2.8458	3.1287	2.8059	2.1694	3.0626	2.4932	1.0891	1.7770		2.3577
Cl14	5.2429	5.3817	6.1906	5.3155	4.1242	4.3957	4.8323	2.7259	2.8721	2.9237	1.7937	2.3570	2.3577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.219	C1	C5	Cl7	109.173
C1	C5	C8	112.271	H2	C1	H3	108.614
H2	C1	H4	108.699	H2	C1	C5	110.507
H3	C1	H4	108.676	H3	C1	C5	110.803
H4	C1	C5	109.491	C5	C8	H9	107.717
C5	C8	H10	109.480	C5	C8	C11	113.079
H6	C5	Cl7	104.865	H6	C5	C8	110.121
Cl7	C5	C8	109.927	C8	C11	H12	111.287
C8	C11	H13	111.504	C8	C11	Cl14	110.474
H9	C8	H10	107.494	H9	C8	C11	109.136
H10	C8	C11	109.763	H12	C11	H13	109.163
H12	C11	Cl14	107.032	H13	C11	Cl14	107.196

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

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

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/6-31G*

States and conformations

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