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	hartrees
Energy at 0K	-1077.027328
Energy at 298.15K	-1077.036232
Nuclear repulsion energy	356.094188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3070	2.98
2	A	3081	3039	15.11
3	A	3069	3026	26.93
4	A	3044	3002	14.44
5	A	3037	2995	1.21
6	A	3023	2982	1.33
7	A	2991	2950	23.89
8	A	2981	2941	8.23
9	A	1472	1452	7.46
10	A	1463	1443	6.94
11	A	1443	1423	4.70
12	A	1436	1416	4.27
13	A	1378	1359	3.58
14	A	1360	1341	0.51
15	A	1298	1280	4.71
16	A	1286	1268	3.43
17	A	1258	1241	8.91
18	A	1210	1193	8.47
19	A	1169	1153	13.14
20	A	1103	1088	1.88
21	A	1069	1054	1.44
22	A	1040	1026	3.47
23	A	1020	1006	0.98
24	A	926	913	11.93
25	A	813	802	6.36
26	A	794	783	12.38
27	A	714	704	52.47
28	A	640	631	44.29
29	A	451	445	1.93
30	A	376	371	1.95
31	A	287	283	0.11
32	A	237	234	0.50
33	A	212	209	3.02
34	A	185	182	4.17
35	A	114	112	3.49
36	A	96	94	1.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.776	0.991	1.510
H2	-1.176	-1.762	-0.204
H3	-0.978	-0.903	1.361
C4	-1.017	-0.783	0.268
H5	0.181	0.018	-1.349
Cl6	1.582	-1.369	-0.029
C7	0.255	-0.119	-0.258
C8	0.626	1.191	0.433
H9	2.750	1.268	-0.073
H10	2.040	2.844	0.360
H11	1.696	2.121	-1.230
C12	1.848	1.893	-0.162
H13	-0.260	1.847	0.353
Cl14	-2.482	0.222	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7843	2.5858	2.8114	3.0780	2.9303	2.1516	1.1050	2.5458	2.5209	3.1033	2.1810	1.7730	3.7198
H2	3.7843		1.7956	1.0979	2.5141	2.7910	2.1789	3.5167	4.9609	5.6453	4.9374	4.7437	3.7641	2.3767
H3	2.5858	1.7956		1.0999	3.0883	2.9501	2.1810	2.7959	4.5469	4.9146	4.7971	4.2574	3.0154	2.3873
C4	2.8114	1.0979	1.0999		2.1666	2.6810	1.5285	2.5734	4.3035	4.7446	4.2477	3.9443	2.7379	1.8167
H5	3.0780	2.5141	3.0883	2.1666		2.3736	1.1021	2.1796	3.1296	3.7896	2.5949	2.7759	2.5368	2.9424
Cl6	2.9303	2.7910	2.9501	2.6810	2.3736		1.8379	2.7717	2.8850	4.2558	3.6935	3.2759	3.7259	4.3650
C7	2.1516	2.1789	2.1810	1.5285	1.1021	1.8379		1.5269	2.8613	3.5140	2.8357	2.5684	2.1220	2.7614
C8	1.1050	3.5167	2.7959	2.5734	2.1796	2.7717	1.5269		2.1858	2.1770	2.1860	1.5303	1.1052	3.3004
H9	2.5458	4.9609	4.5469	4.3035	3.1296	2.8850	2.8613	2.1858		1.7819	1.7827	1.1011	3.0953	5.3359
H10	2.5209	5.6453	4.9146	4.7446	3.7896	4.2558	3.5140	2.1770	1.7819		1.7795	1.1012	2.5072	5.2483
H11	3.1033	4.9374	4.7971	4.2477	2.5949	3.6935	2.8357	2.1860	1.7827	1.7795		1.1030	2.5316	4.7233
C12	2.1810	4.7437	4.2574	3.9443	2.7759	3.2759	2.5684	1.5303	1.1011	1.1012	1.1030		2.1709	4.6414
H13	1.7730	3.7641	3.0154	2.7379	2.5368	3.7259	2.1220	1.1052	3.0953	2.5072	2.5316	2.1709		2.7914
Cl14	3.7198	2.3767	2.3873	1.8167	2.9424	4.3650	2.7614	3.3004	5.3359	5.2483	4.7233	4.6414	2.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.611	H1	C8	C12	110.673
H1	C8	H13	106.684	H2	C4	H3	109.572
H2	C4	C7	111.055	H2	C4	Cl14	106.652
H3	C4	C7	111.106	H3	C4	Cl14	107.306
C4	C7	H5	109.831	C4	C7	Cl6	105.206
C4	C7	C8	114.760	H5	C7	Cl6	104.896
H5	C7	C8	110.969	Cl6	C7	C8	110.579
C7	C4	Cl14	110.983	C7	C8	C12	114.303
C7	C8	H13	106.349	C8	C12	H9	111.283
C8	C12	H10	110.578	C8	C12	H11	111.187
H9	C12	H10	108.018	H9	C12	H11	107.957
H10	C12	H11	107.672	C12	C8	H13	109.865

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: PBEPBE/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	H	0.133
2	H	0.191
3	H	0.185
4	C	-0.321
5	H	0.181
6	Cl	-0.068
7	C	-0.213
8	C	-0.202
9	H	0.145
10	H	0.128
11	H	0.126
12	C	-0.372
13	H	0.151
14	Cl	-0.064

	x	y	z	Total
	0.338	0.656	0.226	0.772
CHELPG
AIM
ESP

	x	y	z
x	11.775	-1.077	0.212
y	-1.077	9.868	-0.141
z	0.212	-0.141	7.350

<r²>	326.340
(<r²>)^1/2	18.065

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)