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	hartrees
Energy at 0K	-1077.115997
Energy at 298.15K	-1077.125134
HF Energy	-1076.857211
Nuclear repulsion energy	348.995318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3051	5.56
2	A	3186	3024	15.45
3	A	3166	3005	20.89
4	A	3148	2988	15.26
5	A	3138	2979	8.14
6	A	3127	2968	3.68
7	A	3092	2935	21.18
8	A	3086	2929	1.50
9	A	1546	1468	3.49
10	A	1542	1463	4.02
11	A	1537	1459	6.86
12	A	1526	1449	0.89
13	A	1460	1385	4.80
14	A	1434	1361	11.79
15	A	1382	1312	7.76
16	A	1361	1292	15.77
17	A	1324	1256	19.81
18	A	1305	1239	19.94
19	A	1212	1151	7.48
20	A	1155	1096	8.39
21	A	1141	1083	1.21
22	A	1093	1038	3.55
23	A	1052	998	13.54
24	A	986	936	1.73
25	A	937	889	6.69
26	A	801	761	8.73
27	A	768	729	35.30
28	A	637	604	30.91
29	A	447	424	2.83
30	A	415	394	5.72
31	A	344	327	3.58
32	A	260	247	0.39
33	A	246	233	0.24
34	A	154	147	2.30
35	A	119	113	1.23
36	A	81	77	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-2.172	1.527	-0.102
H2	-2.209	1.545	-1.193
H3	-3.185	1.374	0.276
H4	-1.809	2.495	0.253
C5	-1.230	0.417	0.378
H6	-1.228	0.407	1.471
Cl7	-1.888	-1.175	-0.137
C8	0.211	0.639	-0.125
H9	0.516	1.640	0.193
H10	0.220	0.617	-1.217
C11	1.241	-0.361	0.421
H12	1.257	-0.334	1.512
H13	1.007	-1.374	0.104
Cl14	2.895	0.016	-0.147

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0921	1.0920	1.0934	1.5330	2.1491	2.7164	2.5433	2.7064	2.7921	3.9348	4.2222	4.3083	5.2878
H2	1.0921		1.7720	1.7764	2.1677	3.0584	2.9349	2.7964	3.0587	2.6006	4.2588	4.7815	4.5324	5.4298
H3	1.0920	1.7720		1.7748	2.1800	2.4892	2.8900	3.4983	3.7116	3.7950	4.7563	4.9177	5.0159	6.2447
H4	1.0934	1.7764	1.7748		2.1610	2.4858	3.6910	2.7693	2.4777	3.1320	4.1814	4.3577	4.7875	5.3326
C5	1.5330	2.1677	2.1800	2.1610		1.0932	1.7972	1.5420	2.1396	2.1648	2.5903	2.8347	2.8782	4.1773
H6	2.1491	3.0584	2.4892	2.4858	1.0932		2.3497	2.1608	2.4887	3.0605	2.7901	2.5934	3.1677	4.4462
Cl7	2.7164	2.9349	2.8900	3.6910	1.7972	2.3497		2.7739	3.7161	2.9697	3.2804	3.6491	2.9115	4.9286
C8	2.5433	2.7964	3.4983	2.7693	1.5420	2.1608	2.7739		1.0937	1.0932	1.5352	2.1724	2.1764	2.7554
H9	2.7064	3.0587	3.7116	2.4777	2.1396	2.4887	3.7161	1.0937		1.7677	2.1404	2.4875	3.0552	2.9011
H10	2.7921	2.6006	3.7950	3.1320	2.1648	3.0605	2.9697	1.0932	1.7677		2.1635	3.0707	2.5151	2.9429
C11	3.9348	4.2588	4.7563	4.1814	2.5903	2.7901	3.2804	1.5352	2.1404	2.1635		1.0916	1.0871	1.7891
H12	4.2222	4.7815	4.9177	4.3577	2.8347	2.5934	3.6491	2.1724	2.4875	3.0707	1.0916		1.7685	2.3577
H13	4.3083	4.5324	5.0159	4.7875	2.8782	3.1677	2.9115	2.1764	3.0552	2.5151	1.0871	1.7685		2.3576
Cl14	5.2878	5.4298	6.2447	5.3326	4.1773	4.4462	4.9286	2.7554	2.9011	2.9429	1.7891	2.3577	2.3576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.683	C1	C5	Cl7	109.056
C1	C5	C8	111.605	H2	C1	H3	108.454
H2	C1	H4	108.742	H2	C1	C5	110.201
H3	C1	H4	108.606	H3	C1	C5	111.182
H4	C1	C5	109.601	C5	C8	H9	107.318
C5	C8	H10	109.286	C5	C8	C11	114.651
H6	C5	Cl7	106.203	H6	C5	C8	108.979
Cl7	C5	C8	112.121	C8	C11	H12	110.448
C8	C11	H13	111.033	C8	C11	Cl14	111.733
H9	C8	H10	107.867	H9	C8	C11	107.829
H10	C8	C11	109.654	H12	C11	H13	108.525
H12	C11	Cl14	107.368	H13	C11	Cl14	107.584

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

using model chemistry: B2PLYP/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	-0.454
2	H	0.179
3	H	0.184
4	H	0.167
5	C	-0.223
6	H	0.200
7	Cl	-0.105
8	C	-0.275
9	H	0.181
10	H	0.191
11	C	-0.380
12	H	0.200
13	H	0.229
14	Cl	-0.093

	x	y	z
x	10.989	0.476	-0.253
y	0.476	9.038	0.210
z	-0.253	0.210	7.159

<r²>	369.172
(<r²>)^1/2	19.214

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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