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	hartrees
Energy at 0K	-1074.394775
Energy at 298.15K	-1074.403747
Nuclear repulsion energy	347.374575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3066	2.62
2	A	3110	3047	7.06
3	A	3083	3020	9.92
4	A	3053	2991	13.31
5	A	3047	2985	1.71
6	A	3032	2971	1.79
7	A	2991	2930	10.19
8	A	2983	2923	3.39
9	A	1475	1445	10.17
10	A	1468	1438	13.35
11	A	1463	1433	14.83
12	A	1449	1420	2.32
13	A	1398	1369	23.53
14	A	1369	1341	19.80
15	A	1315	1288	9.28
16	A	1293	1267	5.66
17	A	1251	1226	9.54
18	A	1242	1217	26.73
19	A	1176	1152	17.64
20	A	1136	1113	7.07
21	A	1114	1092	3.46
22	A	1091	1069	9.70
23	A	1028	1007	18.40
24	A	955	936	3.80
25	A	924	906	7.23
26	A	786	770	11.29
27	A	727	712	34.55
28	A	581	569	31.56
29	A	433	424	2.79
30	A	401	393	8.45
31	A	330	324	5.88
32	A	253	248	0.53
33	A	239	235	0.25
34	A	147	144	3.12
35	A	121	118	1.83
36	A	74	72	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	1.515	-0.130
H2	-2.179	1.513	-1.234
H3	-3.203	1.322	0.220
H4	-1.874	2.522	0.214
C5	-1.214	0.492	0.398
H6	-1.244	0.429	1.501
Cl7	-1.819	-1.218	-0.138
C8	0.196	0.678	-0.102
H9	0.528	1.693	0.198
H10	0.201	0.653	-1.209
C11	1.152	-0.347	0.440
H12	1.201	-0.337	1.541
H13	0.906	-1.361	0.089
Cl14	2.874	0.014	-0.154

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1037	1.1015	1.1062	1.5002	2.1697	2.7560	2.5166	2.7303	2.7493	3.8562	4.1988	4.2214	5.2686
H2	1.1037		1.7883	1.7909	2.1529	3.0862	2.9641	2.7607	3.0679	2.5307	4.1661	4.7483	4.4189	5.3800
H3	1.1015	1.7883		1.7901	2.1625	2.5053	2.9147	3.4751	3.7496	3.7519	4.6691	4.8883	4.9093	6.2272
H4	1.1062	1.7909	1.7901		2.1417	2.5357	3.7564	2.7906	2.5413	3.1340	4.1757	4.4031	4.7768	5.3817
C5	1.5002	2.1529	2.1625	2.1417		1.1047	1.8918	1.5081	2.1250	2.1471	2.5107	2.7979	2.8328	4.1524
H6	2.1697	3.0862	2.5053	2.5357	1.1047		2.3936	2.1690	2.5360	3.0785	2.7321	2.5624	3.1331	4.4564
Cl7	2.7560	2.9641	2.9147	3.7564	1.8918	2.3936		2.7673	3.7543	2.9545	3.1497	3.5667	2.7388	4.8522
C8	2.5166	2.7607	3.4751	2.7906	1.5081	2.1690	2.7673		1.1092	1.1068	1.5024	2.1768	2.1668	2.7586
H9	2.7303	3.0679	3.7496	2.5413	2.1250	2.5360	3.7543	1.1092		1.7796	2.1467	2.5246	3.0785	2.9055
H10	2.7493	2.5307	3.7519	3.1340	2.1471	3.0785	2.9545	1.1068	1.7796		2.1504	3.0890	2.4977	2.9438
C11	3.8562	4.1661	4.6691	4.1757	2.5107	2.7321	3.1497	1.5024	2.1467	2.1504		1.1019	1.1002	1.8570
H12	4.1988	4.7483	4.8883	4.4031	2.7979	2.5624	3.5667	2.1768	2.5246	3.0890	1.1019		1.8008	2.4064
H13	4.2214	4.4189	4.9093	4.7768	2.8328	3.1331	2.7388	2.1668	3.0785	2.4977	1.1002	1.8008		2.4127
Cl14	5.2686	5.3800	6.2272	5.3817	4.1524	4.4564	4.8522	2.7586	2.9055	2.9438	1.8570	2.4064	2.4127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.904	C1	C5	Cl7	108.128
C1	C5	C8	113.555	H2	C1	H3	108.378
H2	C1	H4	108.276	H2	C1	C5	110.620
H3	C1	H4	108.361	H3	C1	C5	111.527
H4	C1	C5	109.591	C5	C8	H9	107.592
C5	C8	H10	109.430	C5	C8	C11	113.023
H6	C5	Cl7	102.859	H6	C5	C8	111.289
Cl7	C5	C8	108.443	C8	C11	H12	112.504
C8	C11	H13	111.797	C8	C11	Cl14	109.956
H9	C8	H10	106.844	H9	C8	C11	109.650
H10	C8	C11	110.086	H12	C11	H13	109.728
H12	C11	Cl14	106.003	H13	C11	Cl14	106.521

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

using model chemistry: LSDA/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	-0.478
2	H	0.196
3	H	0.200
4	H	0.185
5	C	-0.353
6	H	0.221
7	Cl	-0.039
8	C	-0.271
9	H	0.200
10	H	0.208
11	C	-0.519
12	H	0.221
13	H	0.247
14	Cl	-0.018

	x	y	z	Total
	-1.637	2.129	1.204	2.943
CHELPG
AIM
ESP

	x	y	z
x	11.260	0.563	-0.326
y	0.563	9.237	0.245
z	-0.326	0.245	6.956

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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