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	hartrees
Energy at 0K	-55.885352
Energy at 298.15K	-55.894592
Nuclear repulsion energy	132.556976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3093	9.66
2	A	3360	3029	21.09
3	A	3334	3005	14.74
4	A	3319	2992	57.99
5	A	3297	2972	65.90
6	A	3284	2960	25.30
7	A	3242	2922	24.05
8	A	3213	2897	56.64
9	A	1644	1482	10.65
10	A	1635	1474	9.82
11	A	1628	1467	0.80
12	A	1623	1463	10.40
13	A	1567	1413	3.61
14	A	1543	1391	1.30
15	A	1472	1327	9.91
16	A	1451	1308	3.33
17	A	1420	1280	18.19
18	A	1355	1221	26.35
19	A	1313	1184	17.41
20	A	1235	1114	0.64
21	A	1200	1081	2.17
22	A	1172	1056	2.65
23	A	1113	1003	0.68
24	A	1043	940	8.82
25	A	896	808	0.68
26	A	887	800	25.22
27	A	742	668	42.60
28	A	650	586	121.99
29	A	486	439	3.55
30	A	395	356	3.70
31	A	299	270	0.24
32	A	251	226	0.64
33	A	227	204	5.49
34	A	193	174	5.77
35	A	111	100	7.65
36	A	93	84	2.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.920	-0.496	1.511
H2	1.879	1.416	-0.198
H3	1.457	0.614	1.334
C4	1.419	0.552	0.256
H5	0.001	0.159	-1.337
Cl6	-0.884	1.982	-0.054
C7	-0.003	0.312	-0.266
C8	-0.792	-0.785	0.469
H9	-2.822	-0.234	-0.145
H10	-2.646	-1.914	0.360
H11	-2.043	-1.403	-1.214
C12	-2.161	-1.098	-0.174
H13	-0.177	-1.683	0.454
Cl14	2.515	-0.894	-0.218

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7959	2.6290	2.8542	3.0635	2.9306	2.1567	1.0889	2.5359	2.5126	3.0840	2.1771	1.7549	3.8662
H2	3.7959		1.7801	1.0785	2.5305	2.8238	2.1828	3.5246	4.9824	5.6454	4.9354	4.7578	3.7756	2.3960
H3	2.6290	1.7801		1.0804	3.0755	3.0458	2.1869	2.7862	4.6062	4.9161	4.7757	4.2765	2.9527	2.4085
C4	2.8542	1.0785	1.0804		2.1687	2.7287	1.5342	2.5932	4.3325	4.7559	4.2392	3.9654	2.7539	1.8752
H5	3.0635	2.5305	3.0755	2.1687		2.3985	1.0813	2.1862	3.0890	3.7656	2.5750	2.7574	2.5752	2.9466
Cl6	2.9306	2.8238	3.0458	2.7287	2.3985		1.9001	2.8171	2.9456	4.2954	3.7616	3.3358	3.7673	4.4556
C7	2.1567	2.1828	2.1869	1.5342	1.0813	1.9001		1.5381	2.8740	3.5114	2.8285	2.5789	2.1283	2.7925
C8	1.0889	3.5246	2.7862	2.5932	2.1862	2.8171	1.5381		2.1910	2.1730	2.1861	1.5439	1.0894	3.3798
H9	2.5359	4.9824	4.6062	4.3325	3.0890	2.9456	2.8740	2.1910		1.7626	1.7654	1.0877	3.0754	5.3784
H10	2.5126	5.6454	4.9161	4.7559	3.7656	4.2954	3.5114	2.1730	1.7626		1.7617	1.0892	2.4819	5.2926
H11	3.0840	4.9354	4.7757	4.2392	2.5750	3.7616	2.8285	2.1861	1.7654	1.7617		1.0911	2.5187	4.6932
C12	2.1771	4.7578	4.2765	3.9654	2.7574	3.3358	2.5789	1.5439	1.0877	1.0892	1.0911		2.1621	4.6807
H13	1.7549	3.7756	2.9527	2.7539	2.5752	3.7673	2.1283	1.0894	3.0754	2.4819	2.5187	2.1621		2.8845
Cl14	3.8662	2.3960	2.4085	1.8752	2.9466	4.4556	2.7925	3.3798	5.3784	5.2926	4.6932	4.6807	2.8845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.167	H1	C8	C12	110.376
H1	C8	H13	107.341	H2	C4	H3	111.080
H2	C4	C7	112.156	H2	C4	Cl14	105.214
H3	C4	C7	112.368	H3	C4	Cl14	106.002
C4	C7	H5	110.840	C4	C7	Cl6	104.719
C4	C7	C8	115.141	H5	C7	Cl6	103.695
H5	C7	C8	111.965	Cl6	C7	C8	109.588
C7	C4	Cl14	109.574	C7	C8	C12	113.601
C7	C8	H13	106.951	C8	C12	H9	111.554
C8	C12	H10	110.034	C8	C12	H11	110.958
H9	C12	H10	108.122	H9	C12	H11	108.240
H10	C12	H11	107.807	C12	C8	H13	109.166

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

using model chemistry: HF/CEP-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	0.113
2	H	0.220
3	H	0.182
4	C	-0.275
5	H	0.202
6	Cl	-0.149
7	C	-0.259
8	C	-0.056
9	H	0.120
10	H	0.136
11	H	0.095
12	C	-0.310
13	H	0.109
14	Cl	-0.130

	x	y	z	Total
	-0.699	-0.818	0.518	1.195
CHELPG
AIM
ESP

	x	y	z
x	9.376	-2.480	-0.373
y	-2.480	10.388	0.685
z	-0.373	0.685	5.856

<r²>	201.333
(<r²>)^1/2	14.189

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

using model chemistry: HF/CEP-31G

States and conformations

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