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	hartrees
Energy at 0K	-1077.627511
Energy at 298.15K	-1077.636630
Nuclear repulsion energy	350.018776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3040	5.27
2	A	3186	3021	13.71
3	A	3165	3001	18.51
4	A	3145	2982	11.75
5	A	3132	2970	10.44
6	A	3122	2960	4.21
7	A	3088	2929	19.36
8	A	3082	2923	3.19
9	A	1529	1450	4.28
10	A	1523	1444	4.64
11	A	1520	1441	8.25
12	A	1507	1429	1.40
13	A	1443	1369	7.45
14	A	1423	1349	12.81
15	A	1369	1298	7.51
16	A	1348	1279	13.93
17	A	1311	1243	19.61
18	A	1292	1225	17.40
19	A	1205	1143	8.52
20	A	1149	1090	8.79
21	A	1138	1079	2.62
22	A	1089	1033	2.43
23	A	1051	997	17.37
24	A	977	926	2.02
25	A	933	885	6.73
26	A	794	753	13.29
27	A	776	736	33.11
28	A	641	608	30.87
29	A	443	420	2.83
30	A	414	393	5.60
31	A	342	325	3.69
32	A	259	246	0.41
33	A	245	233	0.21
34	A	153	145	2.35
35	A	119	113	1.27
36	A	80	76	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	1.512	-0.103
H2	-2.207	1.539	-1.195
H3	-3.184	1.332	0.270
H4	-1.841	2.491	0.258
C5	-1.216	0.440	0.381
H6	-1.219	0.397	1.474
Cl7	-1.836	-1.188	-0.136
C8	0.203	0.649	-0.132
H9	0.512	1.660	0.156
H10	0.207	0.610	-1.226
C11	1.200	-0.351	0.423
H12	1.227	-0.328	1.514
H13	0.974	-1.366	0.098
Cl14	2.862	0.022	-0.144

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0931	1.0917	1.0951	1.5167	2.1539	2.7210	2.5284	2.7016	2.7822	3.8893	4.1906	4.2697	5.2519
H2	1.0931		1.7729	1.7754	2.1618	3.0661	2.9484	2.7797	3.0381	2.5861	4.2182	4.7552	4.4975	5.3947
H3	1.0917	1.7729		1.7739	2.1634	2.4868	2.8862	3.4781	3.7117	3.7754	4.6981	4.8742	4.9594	6.2003
H4	1.0951	1.7754	1.7739		2.1475	2.4993	3.6997	2.7790	2.4969	3.1518	4.1653	4.3511	4.7777	5.3272
C5	1.5167	2.1618	2.1634	2.1475		1.0933	1.8170	1.5233	2.1271	2.1533	2.5424	2.8002	2.8528	4.1333
H6	2.1539	3.0661	2.4868	2.4993	1.0933		2.3421	2.1594	2.5147	3.0604	2.7411	2.5513	3.1322	4.4059
Cl7	2.7210	2.9484	2.8862	3.6997	1.8170	2.3421		2.7440	3.7025	2.9313	3.1981	3.5842	2.8253	4.8517
C8	2.5284	2.7797	3.4781	2.7790	1.5233	2.1594	2.7440		1.0964	1.0945	1.5173	2.1708	2.1697	2.7325
H9	2.7016	3.0381	3.7117	2.4969	2.1271	2.5147	3.7025	1.0964		1.7629	2.1426	2.5111	3.0622	2.8811
H10	2.7822	2.5861	3.7754	3.1518	2.1533	3.0604	2.9313	1.0945	1.7629		2.1516	3.0705	2.4995	2.9277
C11	3.8893	4.2182	4.6981	4.1653	2.5424	2.7411	3.1981	1.5173	2.1426	2.1516		1.0917	1.0894	1.7957
H12	4.1906	4.7552	4.8742	4.3511	2.8002	2.5513	3.5842	2.1708	2.5111	3.0705	1.0917		1.7744	2.3544
H13	4.2697	4.4975	4.9594	4.7777	2.8528	3.1322	2.8253	2.1697	3.0622	2.4995	1.0894	1.7744		2.3562
Cl14	5.2519	5.3947	6.2003	5.3272	4.1333	4.4059	4.8517	2.7325	2.8811	2.9277	1.7957	2.3544	2.3562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.172	C1	C5	Cl7	109.082
C1	C5	C8	112.553	H2	C1	H3	108.478
H2	C1	H4	108.464	H2	C1	C5	110.819
H3	C1	H4	108.421	H3	C1	C5	111.022
H4	C1	C5	109.564	C5	C8	H9	107.455
C5	C8	H10	109.597	C5	C8	C11	113.473
H6	C5	Cl7	104.409	H6	C5	C8	110.153
Cl7	C5	C8	110.155	C8	C11	H12	111.583
C8	C11	H13	111.634	C8	C11	Cl14	110.859
H9	C8	H10	107.151	H9	C8	C11	109.061
H10	C8	C11	109.883	H12	C11	H13	108.884
H12	C11	Cl14	106.704	H13	C11	Cl14	106.945

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

using model chemistry: mPW1PW91/6-31G*

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	-0.508
2	H	0.197
3	H	0.202
4	H	0.186
5	C	-0.269
6	H	0.219
7	Cl	-0.079
8	C	-0.311
9	H	0.200
10	H	0.209
11	C	-0.439
12	H	0.218
13	H	0.245
14	Cl	-0.069

	x	y	z	Total
	-1.404	1.756	1.053	2.483
CHELPG
AIM
ESP

	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>	366.596
(<r²>)^1/2	19.147

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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