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	hartrees
Energy at 0K	-1077.028239
Energy at 298.15K	-1077.037167
Nuclear repulsion energy	347.232997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3059	5.68
2	A	3094	3051	11.78
3	A	3071	3029	15.44
4	A	3046	3004	10.34
5	A	3028	2986	11.54
6	A	3018	2977	5.72
7	A	2991	2950	20.31
8	A	2986	2945	0.72
9	A	1461	1441	3.43
10	A	1454	1434	4.04
11	A	1450	1430	6.89
12	A	1437	1417	1.17
13	A	1373	1354	6.29
14	A	1351	1332	12.18
15	A	1303	1285	6.80
16	A	1285	1268	9.56
17	A	1246	1229	18.20
18	A	1228	1211	19.52
19	A	1148	1132	11.39
20	A	1098	1083	5.74
21	A	1090	1076	5.04
22	A	1043	1028	1.82
23	A	1004	990	18.74
24	A	933	920	2.54
25	A	892	880	6.32
26	A	764	754	10.28
27	A	735	725	35.32
28	A	603	594	30.31
29	A	428	422	3.27
30	A	399	393	5.97
31	A	330	325	4.20
32	A	252	249	0.41
33	A	237	234	0.24
34	A	147	145	2.31
35	A	117	116	1.29
36	A	78	77	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	1.522	-0.107
H2	-2.221	1.550	-1.207
H3	-3.209	1.337	0.265
H4	-1.861	2.510	0.258
C5	-1.225	0.450	0.383
H6	-1.231	0.401	1.485
Cl7	-1.847	-1.202	-0.137
C8	0.203	0.658	-0.130
H9	0.513	1.678	0.164
H10	0.208	0.623	-1.233
C11	1.204	-0.348	0.428
H12	1.236	-0.323	1.528
H13	0.972	-1.371	0.101
Cl14	2.885	0.019	-0.146

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1013	1.0997	1.1035	1.5238	2.1705	2.7456	2.5454	2.7221	2.7989	3.9124	4.2211	4.2920	5.2938
H2	1.1013		1.7863	1.7883	2.1748	3.0897	2.9762	2.7983	3.0609	2.6000	4.2428	4.7889	4.5210	5.4346
H3	1.0997	1.7863		1.7869	2.1768	2.5054	2.9093	3.5017	3.7394	3.7993	4.7265	4.9099	4.9847	6.2485
H4	1.1035	1.7883	1.7869		2.1591	2.5195	3.7326	2.8001	2.5176	3.1727	4.1941	4.3849	4.8080	5.3750
C5	1.5238	2.1748	2.1768	2.1591		1.1029	1.8402	1.5315	2.1389	2.1667	2.5567	2.8217	2.8680	4.1658
H6	2.1705	3.0897	2.5054	2.5195	1.1029		2.3618	2.1749	2.5331	3.0832	2.7579	2.5711	3.1482	4.4434
Cl7	2.7456	2.9762	2.9093	3.7326	1.8402	2.3618		2.7678	3.7351	2.9587	3.2171	3.6114	2.8338	4.8863
C8	2.5454	2.7983	3.5017	2.8001	1.5315	2.1749	2.7678		1.1054	1.1033	1.5248	2.1857	2.1827	2.7568
H9	2.7221	3.0609	3.7394	2.5176	2.1389	2.5331	3.7351	1.1054		1.7764	2.1568	2.5271	3.0843	2.9107
H10	2.7989	2.6000	3.7993	3.1727	2.1667	3.0832	2.9587	1.1033	1.7764		2.1657	3.0936	2.5178	2.9511
C11	3.9124	4.2428	4.7265	4.1941	2.5567	2.7579	3.2171	1.5248	2.1568	2.1657		1.1009	1.0986	1.8139
H12	4.2211	4.7889	4.9099	4.3849	2.8217	2.5711	3.6114	2.1857	2.5271	3.0936	1.1009		1.7901	2.3743
H13	4.2920	4.5210	4.9847	4.8080	2.8680	3.1482	2.8338	2.1827	3.0843	2.5178	1.0986	1.7901		2.3775
Cl14	5.2938	5.4346	6.2485	5.3750	4.1658	4.4434	4.8863	2.7568	2.9107	2.9511	1.8139	2.3743	2.3775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.418	C1	C5	Cl7	109.047
C1	C5	C8	112.840	H2	C1	H3	108.502
H2	C1	H4	108.404	H2	C1	C5	110.859
H3	C1	H4	108.396	H3	C1	C5	111.111
H4	C1	C5	109.492	C5	C8	H9	107.313
C5	C8	H10	109.571	C5	C8	C11	113.555
H6	C5	Cl7	103.904	H6	C5	C8	110.238
Cl7	C5	C8	110.014	C8	C11	H12	111.679
C8	C11	H13	111.580	C8	C11	Cl14	111.026
H9	C8	H10	107.075	H9	C8	C11	109.134
H10	C8	C11	109.958	H12	C11	H13	108.951
H12	C11	Cl14	106.512	H13	C11	Cl14	106.846

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

using model chemistry: PBEPBE/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
1	C	-0.348
2	H	0.147
3	H	0.148
4	H	0.135
5	C	-0.226
6	H	0.168
7	Cl	-0.081
8	C	-0.189
9	H	0.146
10	H	0.154
11	C	-0.343
12	H	0.168
13	H	0.193
14	Cl	-0.072

	x	y	z	Total
	-1.399	1.763	1.013	2.468
CHELPG
AIM
ESP

	x	y	z
x	11.764	0.365	-0.241
y	0.365	9.517	0.173
z	-0.241	0.173	7.451

<r²>	371.725
(<r²>)^1/2	19.280

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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