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	hartrees
Energy at 0K	-1077.018085
Energy at 298.15K	-1077.026997
Nuclear repulsion energy	347.163810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3050	6.24
2	A	3091	3040	13.02
3	A	3069	3018	17.03
4	A	3045	2994	12.63
5	A	3030	2980	10.60
6	A	3018	2968	5.54
7	A	2993	2943	20.74
8	A	2986	2937	1.81
9	A	1478	1453	3.95
10	A	1470	1446	4.95
11	A	1467	1443	6.57
12	A	1453	1429	1.16
13	A	1388	1365	6.48
14	A	1361	1339	12.34
15	A	1315	1293	7.27
16	A	1297	1275	11.31
17	A	1258	1237	17.55
18	A	1240	1219	20.75
19	A	1156	1137	10.00
20	A	1106	1087	7.25
21	A	1096	1078	4.23
22	A	1049	1031	2.12
23	A	1009	993	18.08
24	A	941	925	2.62
25	A	897	882	6.37
26	A	767	755	10.24
27	A	736	724	35.61
28	A	603	593	30.69
29	A	429	422	3.33
30	A	399	392	5.93
31	A	330	325	4.09
32	A	251	246	0.49
33	A	236	232	0.21
34	A	147	145	2.28
35	A	115	113	1.23
36	A	77	75	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	1.523	-0.106
H2	-2.221	1.549	-1.208
H3	-3.208	1.341	0.268
H4	-1.856	2.512	0.257
C5	-1.224	0.450	0.384
H6	-1.229	0.403	1.486
Cl7	-1.850	-1.200	-0.137
C8	0.204	0.657	-0.130
H9	0.516	1.676	0.167
H10	0.209	0.624	-1.234
C11	1.204	-0.353	0.425
H12	1.234	-0.333	1.526
H13	0.974	-1.375	0.093
Cl14	2.886	0.020	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1025	1.1011	1.1048	1.5244	2.1707	2.7445	2.5455	2.7228	2.7984	3.9137	4.2219	4.2948	5.2927
H2	1.1025		1.7883	1.7905	2.1763	3.0913	2.9740	2.7999	3.0651	2.6003	4.2445	4.7907	4.5223	5.4355
H3	1.1011	1.7883		1.7892	2.1779	2.5055	2.9093	3.5029	3.7404	3.8010	4.7289	4.9104	4.9896	6.2488
H4	1.1048	1.7905	1.7892		2.1608	2.5205	3.7330	2.7995	2.5165	3.1704	4.1954	4.3876	4.8111	5.3715
C5	1.5244	2.1763	2.1779	2.1608		1.1036	1.8395	1.5319	2.1396	2.1681	2.5580	2.8210	2.8717	4.1657
H6	2.1707	3.0913	2.5055	2.5205	1.1036		2.3639	2.1754	2.5313	3.0850	2.7608	2.5711	3.1559	4.4430
Cl7	2.7445	2.9740	2.9093	3.7330	1.8395	2.3639		2.7686	3.7360	2.9612	3.2188	3.6089	2.8384	4.8899
C8	2.5455	2.7999	3.5029	2.7995	1.5319	2.1754	2.7686		1.1064	1.1042	1.5254	2.1866	2.1840	2.7559
H9	2.7228	3.0651	3.7404	2.5165	2.1396	2.5313	3.7360	1.1064		1.7782	2.1577	2.5293	3.0861	2.9076
H10	2.7984	2.6003	3.8010	3.1704	2.1681	3.0850	2.9612	1.1042	1.7782		2.1668	3.0954	2.5181	2.9520
C11	3.9137	4.2445	4.7289	4.1954	2.5580	2.7608	3.2188	1.5254	2.1577	2.1668		1.1018	1.0994	1.8137
H12	4.2219	4.7907	4.9104	4.3876	2.8210	2.5711	3.6089	2.1866	2.5293	3.0954	1.1018		1.7912	2.3757
H13	4.2948	4.5223	4.9896	4.8111	2.8717	3.1559	2.8384	2.1840	3.0861	2.5181	1.0994	1.7912		2.3784
Cl14	5.2927	5.4355	6.2488	5.3715	4.1657	4.4430	4.8899	2.7559	2.9076	2.9520	1.8137	2.3757	2.3784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.358	C1	C5	Cl7	108.989
C1	C5	C8	112.785	H2	C1	H3	108.495
H2	C1	H4	108.416	H2	C1	C5	110.862
H3	C1	H4	108.411	H3	C1	C5	111.076
H4	C1	C5	109.505	C5	C8	H9	107.276
C5	C8	H10	109.598	C5	C8	C11	113.581
H6	C5	Cl7	104.063	H6	C5	C8	110.207
Cl7	C5	C8	110.075	C8	C11	H12	111.658
C8	C11	H13	111.594	C8	C11	Cl14	110.955
H9	C8	H10	107.105	H9	C8	C11	109.102
H10	C8	C11	109.944	H12	C11	H13	108.922
H12	C11	Cl14	106.582	H13	C11	Cl14	106.889

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

using model chemistry: PBEPBEultrafine/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	-0.473
2	H	0.184
3	H	0.187
4	H	0.173
5	C	-0.244
6	H	0.201
7	Cl	-0.080
8	C	-0.271
9	H	0.183
10	H	0.191
11	C	-0.415
12	H	0.203
13	H	0.229
14	Cl	-0.068

	x	y	z	Total
	-1.393	1.752	1.019	2.459
CHELPG
AIM
ESP

	x	y	z
x	11.650	0.388	-0.240
y	0.388	9.432	0.179
z	-0.240	0.179	7.379

<r²>	371.916
(<r²>)^1/2	19.285

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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