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	hartrees
Energy at 0K	-1077.490615
Energy at 298.15K	-1077.499687
Nuclear repulsion energy	349.140285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3047	5.70
2	A	3165	3028	14.36
3	A	3144	3008	19.35
4	A	3124	2989	12.56
5	A	3111	2976	10.42
6	A	3100	2966	4.59
7	A	3068	2935	21.60
8	A	3063	2930	2.07
9	A	1521	1455	4.14
10	A	1515	1449	4.71
11	A	1512	1446	7.86
12	A	1499	1434	1.27
13	A	1435	1373	6.82
14	A	1412	1351	12.54
15	A	1361	1302	7.35
16	A	1340	1282	13.38
17	A	1302	1246	19.28
18	A	1285	1229	18.59
19	A	1196	1145	8.50
20	A	1141	1092	9.42
21	A	1129	1080	2.29
22	A	1080	1034	2.76
23	A	1042	997	17.10
24	A	971	929	2.23
25	A	925	885	6.79
26	A	790	755	11.27
27	A	765	732	35.11
28	A	631	603	31.42
29	A	440	421	3.06
30	A	411	393	5.76
31	A	340	325	3.87
32	A	257	246	0.43
33	A	243	233	0.22
34	A	152	145	2.34
35	A	118	113	1.28
36	A	78	75	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	1.517	-0.103
H2	-2.211	1.547	-1.196
H3	-3.189	1.336	0.270
H4	-1.844	2.496	0.261
C5	-1.218	0.442	0.381
H6	-1.221	0.398	1.475
Cl7	-1.843	-1.191	-0.136
C8	0.204	0.649	-0.133
H9	0.513	1.662	0.156
H10	0.208	0.610	-1.228
C11	1.202	-0.352	0.423
H12	1.231	-0.328	1.516
H13	0.978	-1.369	0.098
Cl14	2.871	0.021	-0.144

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0946	1.0933	1.0967	1.5191	2.1569	2.7280	2.5340	2.7062	2.7888	3.8974	4.1996	4.2801	5.2648
H2	1.0946		1.7752	1.7777	2.1661	3.0712	2.9581	2.7865	3.0429	2.5937	4.2282	4.7660	4.5102	5.4088
H3	1.0933	1.7752		1.7761	2.1669	2.4905	2.8916	3.4849	3.7178	3.7831	4.7072	4.8844	4.9707	6.2145
H4	1.0967	1.7777	1.7761		2.1508	2.5026	3.7084	2.7860	2.5025	3.1601	4.1739	4.3598	4.7884	5.3404
C5	1.5191	2.1661	2.1669	2.1508		1.0949	1.8232	1.5260	2.1297	2.1570	2.5480	2.8072	2.8604	4.1439
H6	2.1569	3.0712	2.4905	2.5026	1.0949		2.3469	2.1631	2.5188	3.0653	2.7465	2.5579	3.1391	4.4166
Cl7	2.7280	2.9581	2.8916	3.7084	1.8232	2.3469		2.7520	3.7114	2.9401	3.2082	3.5952	2.8363	4.8671
C8	2.5340	2.7865	3.4849	2.7860	1.5260	2.1631	2.7520		1.0980	1.0960	1.5197	2.1747	2.1736	2.7400
H9	2.7062	3.0429	3.7178	2.5025	2.1297	2.5188	3.7114	1.0980		1.7649	2.1457	2.5151	3.0669	2.8883
H10	2.7888	2.5937	3.7831	3.1601	2.1570	3.0653	2.9401	1.0960	1.7649		2.1550	3.0755	2.5042	2.9349
C11	3.8974	4.2282	4.7072	4.1739	2.5480	2.7465	3.2082	1.5197	2.1457	2.1550		1.0933	1.0909	1.8010
H12	4.1996	4.7660	4.8844	4.3598	2.8072	2.5579	3.5952	2.1747	2.5151	3.0755	1.0933		1.7769	2.3590
H13	4.2801	4.5102	4.9707	4.7884	2.8604	3.1391	2.8363	2.1736	3.0669	2.5042	1.0909	1.7769		2.3609
Cl14	5.2648	5.4088	6.2145	5.3404	4.1439	4.4166	4.8671	2.7400	2.8883	2.9349	1.8010	2.3590	2.3609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.150	C1	C5	Cl7	109.078
C1	C5	C8	112.648	H2	C1	H3	108.457
H2	C1	H4	108.436	H2	C1	C5	110.895
H3	C1	H4	108.380	H3	C1	C5	111.037
H4	C1	C5	109.559	C5	C8	H9	107.386
C5	C8	H10	109.612	C5	C8	C11	113.568
H6	C5	Cl7	104.283	H6	C5	C8	110.157
Cl7	C5	C8	110.193	C8	C11	H12	111.629
C8	C11	H13	111.682	C8	C11	Cl14	110.921
H9	C8	H10	107.111	H9	C8	C11	109.043
H10	C8	C11	109.891	H12	C11	H13	108.888
H12	C11	Cl14	106.612	H13	C11	Cl14	106.864

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.500	-0.441
2	H	0.194	0.137
3	H	0.198	0.143
4	H	0.182	0.135
5	C	-0.259	0.090
6	H	0.215	0.099
7	Cl	-0.082	-0.202
8	C	-0.301	0.019
9	H	0.195	0.063
10	H	0.205	0.072
11	C	-0.431	-0.243
12	H	0.215	0.142
13	H	0.241	0.151
14	Cl	-0.072	-0.165

	x	y	z	Total
	-1.403	1.764	1.051	2.486
CHELPG
AIM
ESP	-1.429	1.820	1.122	2.572

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	368.424
(<r²>)^1/2	19.194

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

using model chemistry: B3PW91/6-31G*

States and conformations

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