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	hartrees
Energy at 0K	-1077.669303
Energy at 298.15K	-1077.678332
Nuclear repulsion energy	348.118567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3052	4.40
2	A	3137	3027	14.31
3	A	3114	3005	20.72
4	A	3099	2990	11.98
5	A	3088	2980	6.23
6	A	3078	2970	2.30
7	A	3044	2938	21.47
8	A	3038	2932	1.52
9	A	1496	1444	2.08
10	A	1491	1439	3.79
11	A	1486	1434	5.80
12	A	1474	1423	0.61
13	A	1413	1363	2.83
14	A	1388	1340	8.16
15	A	1340	1294	6.12
16	A	1320	1274	10.12
17	A	1278	1233	15.86
18	A	1264	1220	29.95
19	A	1173	1132	9.41
20	A	1121	1082	6.52
21	A	1112	1073	2.37
22	A	1061	1024	2.05
23	A	1022	986	15.29
24	A	958	925	1.73
25	A	911	879	6.83
26	A	781	754	8.26
27	A	744	718	37.67
28	A	614	592	31.87
29	A	436	421	2.97
30	A	405	391	6.14
31	A	336	324	3.87
32	A	250	242	0.35
33	A	240	232	0.21
34	A	150	145	2.12
35	A	117	113	1.28
36	A	77	74	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	1.522	-0.102
H2	-2.217	1.551	-1.195
H3	-3.193	1.340	0.271
H4	-1.850	2.502	0.259
C5	-1.220	0.448	0.382
H6	-1.224	0.396	1.473
Cl7	-1.850	-1.195	-0.137
C8	0.204	0.649	-0.136
H9	0.516	1.663	0.146
H10	0.208	0.604	-1.229
C11	1.203	-0.352	0.429
H12	1.239	-0.319	1.519
H13	0.984	-1.369	0.108
Cl14	2.881	0.020	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0935	1.0919	1.0958	1.5218	2.1610	2.7376	2.5421	2.7136	2.7984	3.9062	4.2106	4.2938	5.2819
H2	1.0935		1.7736	1.7759	2.1673	3.0723	2.9654	2.7927	3.0462	2.6041	4.2373	4.7758	4.5250	5.4255
H3	1.0919	1.7736		1.7752	2.1678	2.4920	2.8971	3.4902	3.7244	3.7893	4.7126	4.8938	4.9813	6.2289
H4	1.0958	1.7759	1.7752		2.1518	2.5096	3.7178	2.7945	2.5129	3.1712	4.1825	4.3688	4.8002	5.3576
C5	1.5218	2.1673	2.1678	2.1518		1.0928	1.8345	1.5287	2.1315	2.1585	2.5520	2.8158	2.8699	4.1563
H6	2.1610	3.0723	2.4920	2.5096	1.0928		2.3487	2.1666	2.5284	3.0657	2.7464	2.5655	3.1398	4.4282
Cl7	2.7376	2.9654	2.8971	3.7178	1.8345	2.3487		2.7610	3.7207	2.9437	3.2179	3.6132	2.8509	4.8844
C8	2.5421	2.7927	3.4902	2.7945	1.5287	2.1666	2.7610		1.0968	1.0945	1.5225	2.1786	2.1776	2.7493
H9	2.7136	3.0462	3.7244	2.5129	2.1315	2.5284	3.7207	1.0968		1.7629	2.1471	2.5169	3.0680	2.8942
H10	2.7984	2.6041	3.7893	3.1712	2.1585	3.0657	2.9437	1.0945	1.7629		2.1566	3.0768	2.5065	2.9427
C11	3.9062	4.2373	4.7126	4.1825	2.5520	2.7464	3.2179	1.5225	2.1471	2.1566		1.0915	1.0888	1.8111
H12	4.2106	4.7758	4.8938	4.3688	2.8158	2.5655	3.6132	2.1786	2.5169	3.0768	1.0915		1.7771	2.3614
H13	4.2938	4.5250	4.9813	4.8002	2.8699	3.1398	2.8509	2.1776	3.0680	2.5065	1.0888	1.7771		2.3637
Cl14	5.2819	5.4255	6.2289	5.3576	4.1563	4.4282	4.8844	2.7493	2.8942	2.9427	1.8111	2.3614	2.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.406	C1	C5	Cl7	108.953
C1	C5	C8	112.885	H2	C1	H3	108.497
H2	C1	H4	108.424	H2	C1	C5	110.869
H3	C1	H4	108.475	H3	C1	C5	111.002
H4	C1	C5	109.502	C5	C8	H9	107.408
C5	C8	H10	109.627	C5	C8	C11	113.521
H6	C5	Cl7	103.807	H6	C5	C8	110.366
Cl7	C5	C8	110.029	C8	C11	H12	111.851
C8	C11	H13	111.938	C8	C11	Cl14	110.822
H9	C8	H10	107.121	H9	C8	C11	109.026
H10	C8	C11	109.909	H12	C11	H13	109.190
H12	C11	Cl14	106.222	H13	C11	Cl14	106.523

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.385
2	H	0.140
3	H	0.140
4	H	0.127
5	C	0.008
6	H	0.131
7	Cl	-0.207
8	C	-0.159
9	H	0.127
10	H	0.136
11	C	-0.191
12	H	0.147
13	H	0.174
14	Cl	-0.189

	x	y	z	Total
	-1.389	1.738	1.017	2.446
CHELPG
AIM
ESP

	x	y	z
x	12.186	0.325	-0.200
y	0.325	9.933	0.145
z	-0.200	0.145	8.021

<r²>	370.581
(<r²>)^1/2	19.250

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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