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	hartrees
Energy at 0K	-1072.401928
Energy at 298.15K	-1072.410917
Nuclear repulsion energy	351.222958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3120	0.47
2	A	3166	3055	4.46
3	A	3153	3042	0.70
4	A	3141	3031	11.03
5	A	3124	3014	24.30
6	A	3098	2989	1.44
7	A	3061	2954	12.11
8	A	3059	2952	10.87
9	A	1573	1518	9.45
10	A	1564	1510	9.90
11	A	1537	1483	4.12
12	A	1527	1473	13.36
13	A	1467	1416	9.35
14	A	1418	1369	0.45
15	A	1375	1327	3.34
16	A	1353	1305	3.22
17	A	1296	1251	8.33
18	A	1256	1212	4.58
19	A	1204	1162	20.05
20	A	1134	1094	2.29
21	A	1107	1069	3.53
22	A	1084	1046	1.53
23	A	1017	981	0.17
24	A	958	925	12.48
25	A	838	809	9.57
26	A	824	795	16.55
27	A	662	639	28.99
28	A	612	590	77.21
29	A	468	452	2.31
30	A	369	356	2.59
31	A	282	272	0.24
32	A	244	236	0.31
33	A	215	207	3.69
34	A	187	180	6.05
35	A	112	108	4.96
36	A	103	100	2.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.750	0.979	1.505
H2	-1.110	-1.810	-0.233
H3	-0.924	-0.962	1.348
C4	-0.955	-0.857	0.266
H5	0.176	0.030	-1.358
Cl6	1.702	-1.323	-0.029
C7	0.235	-0.094	-0.278
C8	0.558	1.205	0.450
H9	2.651	1.346	-0.133
H10	1.937	2.888	0.390
H11	1.542	2.227	-1.209
C12	1.749	1.964	-0.166
H13	-0.347	1.824	0.399
Cl14	-2.537	0.157	-0.109

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7756	2.5682	2.7954	3.0705	2.9256	2.1432	1.0959	2.5361	2.5095	3.0904	2.1816	1.7722	3.7533
H2	3.7756		1.8034	1.0862	2.5104	2.8605	2.1806	3.5124	4.9104	5.6337	4.9269	4.7348	3.7665	2.4327
H3	2.5682	1.8034		1.0875	3.0849	2.9873	2.1774	2.7750	4.5060	4.8916	4.7737	4.2426	2.9996	2.4443
C4	2.7954	1.0862	1.0875		2.1687	2.7135	1.5150	2.5645	4.2447	4.7335	4.2332	3.9317	2.7528	1.9160
H5	3.0705	2.5104	3.0849	2.1687		2.4342	1.0892	2.1900	3.0593	3.7850	2.5911	2.7638	2.5649	2.9894
Cl6	2.9256	2.8605	2.9873	2.7135	2.4342		1.9294	2.8159	2.8351	4.2388	3.7443	3.2904	3.7795	4.4904
C7	2.1432	2.1806	2.1774	1.5150	1.0892	1.9294		1.5234	2.8159	3.4976	2.8213	2.5572	2.1155	2.7890
C8	1.0959	3.5124	2.7750	2.5645	2.1900	2.8159	1.5234		2.1769	2.1764	2.1825	1.5404	1.0976	3.3156
H9	2.5361	4.9104	4.5060	4.2447	3.0593	2.8351	2.8159	2.1769		1.7781	1.7785	1.0935	3.0815	5.3227
H10	2.5095	5.6337	4.8916	4.7335	3.7850	4.2388	3.4976	2.1764	1.7781		1.7749	1.0944	2.5189	5.2655
H11	3.0904	4.9269	4.7737	4.2332	2.5911	3.7443	2.8213	2.1825	1.7785	1.7749		1.0960	2.5125	4.7046
C12	2.1816	4.7348	4.2426	3.9317	2.7638	3.2904	2.5572	1.5404	1.0935	1.0944	1.0960		2.1748	4.6521
H13	1.7722	3.7665	2.9996	2.7528	2.5649	3.7795	2.1155	1.0976	3.0815	2.5189	2.5125	2.1748		2.7996
Cl14	3.7533	2.4327	2.4443	1.9160	2.9894	4.4904	2.7890	3.3156	5.3227	5.2655	4.7046	4.6521	2.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.717	H1	C8	C12	110.550
H1	C8	H13	107.792	H2	C4	H3	112.119
H2	C4	C7	112.881	H2	C4	Cl14	104.857
H3	C4	C7	112.538	H3	C4	Cl14	105.602
C4	C7	H5	111.721	C4	C7	Cl6	103.301
C4	C7	C8	115.136	H5	C7	Cl6	103.990
H5	C7	C8	112.854	Cl6	C7	C8	108.707
C7	C4	Cl14	108.188	C7	C8	C12	113.150
C7	C8	H13	106.503	C8	C12	H9	110.323
C8	C12	H10	110.230	C8	C12	H11	110.624
H9	C12	H10	108.715	H9	C12	H11	108.639
H10	C12	H11	108.250	C12	C8	H13	109.917

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.216	0.090
2	H	0.279	0.245
3	H	0.271	0.234
4	C	-0.487	-0.392
5	H	0.273	0.198
6	Cl	-0.057	-0.209
7	C	-0.352	-0.040
8	C	-0.377	-0.001
9	H	0.220	0.109
10	H	0.200	0.112
11	H	0.193	0.104
12	C	-0.558	-0.358
13	H	0.240	0.078
14	Cl	-0.058	-0.170

	x	y	z	Total
	0.358	0.765	0.262	0.884
CHELPG
AIM
ESP	0.319	0.739	0.232	0.838

	x	y	z
x	11.427	-1.797	0.373
y	-1.797	8.761	-0.220
z	0.373	-0.220	6.159

<r²>	334.853
(<r²>)^1/2	18.299

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

using model chemistry: B3LYP/3-21G

States and conformations

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