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	hartrees
Energy at 0K	-1077.586460
Energy at 298.15K	-1077.595315
Nuclear repulsion energy	349.721372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3110	7.19
2	A	3160	3038	22.46
3	A	3151	3029	25.34
4	A	3145	3023	6.46
5	A	3133	3012	44.31
6	A	3100	2980	4.87
7	A	3051	2932	10.18
8	A	3046	2928	35.23
9	A	1531	1471	13.25
10	A	1521	1462	13.05
11	A	1503	1445	4.81
12	A	1498	1440	13.75
13	A	1442	1387	13.20
14	A	1410	1355	0.56
15	A	1351	1299	5.06
16	A	1322	1271	0.71
17	A	1300	1250	8.29
18	A	1245	1197	4.62
19	A	1202	1155	11.38
20	A	1149	1104	1.60
21	A	1098	1055	2.58
22	A	1082	1040	1.74
23	A	1048	1008	0.29
24	A	963	926	15.01
25	A	836	804	0.95
26	A	820	788	24.47
27	A	669	643	32.21
28	A	598	575	63.66
29	A	457	439	2.15
30	A	365	351	2.95
31	A	276	265	0.31
32	A	235	226	0.44
33	A	208	199	3.90
34	A	180	173	5.82
35	A	105	101	4.61
36	A	88	85	2.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.801	0.997	1.515
H2	-1.134	-1.791	-0.208
H3	-0.964	-0.933	1.364
C4	-0.982	-0.829	0.279
H5	0.185	0.031	-1.342
Cl6	1.681	-1.358	-0.035
C7	0.240	-0.092	-0.258
C8	0.600	1.212	0.456
H9	2.704	1.359	-0.132
H10	1.975	2.902	0.360
H11	1.590	2.207	-1.225
C12	1.790	1.962	-0.174
H13	-0.295	1.850	0.423
Cl14	-2.548	0.173	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8061	2.6194	2.8359	3.0781	2.9530	2.1551	1.0986	2.5427	2.5176	3.0978	2.1817	1.7666	3.8155
H2	3.8061		1.7995	1.0891	2.5198	2.8528	2.1858	3.5311	4.9657	5.6578	4.9438	4.7574	3.7896	2.4225
H3	2.6194	1.7995		1.0907	3.0946	3.0218	2.1885	2.8056	4.5765	4.9343	4.8050	4.2809	3.0127	2.4347
C4	2.8359	1.0891	1.0907		2.1753	2.7330	1.5253	2.5889	4.3064	4.7613	4.2541	3.9595	2.7695	1.9007
H5	3.0781	2.5198	3.0946	2.1753		2.4238	1.0925	2.1912	3.0936	3.7868	2.5923	2.7686	2.5798	2.9990
Cl6	2.9530	2.8528	3.0218	2.7330	2.4238		1.9301	2.8305	2.9046	4.2876	3.7595	3.3239	3.7952	4.4982
C7	2.1551	2.1858	2.1885	1.5253	1.0925	1.9301		1.5301	2.8620	3.5148	2.8362	2.5741	2.1269	2.8048
C8	1.0986	3.5311	2.8056	2.5889	2.1912	2.8305	1.5301		2.1893	2.1802	2.1904	1.5407	1.1002	3.3648
H9	2.5427	4.9657	4.5765	4.3064	3.0936	2.9046	2.8620	2.1893		1.7759	1.7767	1.0957	3.0896	5.3845
H10	2.5176	5.6578	4.9343	4.7613	3.7868	4.2876	3.5148	2.1802	1.7759		1.7736	1.0969	2.5028	5.3040
H11	3.0978	4.9438	4.8050	4.2541	2.5923	3.7595	2.8362	2.1904	1.7767	1.7736		1.0984	2.5297	4.7423
C12	2.1817	4.7574	4.2809	3.9595	2.7686	3.3239	2.5741	1.5407	1.0957	1.0969	1.0984		2.1719	4.6927
H13	1.7666	3.7896	3.0127	2.7695	2.5798	3.7952	2.1269	1.1002	3.0896	2.5028	2.5297	2.1719		2.8599
Cl14	3.8155	2.4225	2.4347	1.9007	2.9990	4.4982	2.8048	3.3648	5.3845	5.3040	4.7423	4.6927	2.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.030	H1	C8	C12	110.385
H1	C8	H13	106.927	H2	C4	H3	111.295
H2	C4	C7	112.388	H2	C4	Cl14	104.972
H3	C4	C7	112.504	H3	C4	Cl14	105.748
C4	C7	H5	111.321	C4	C7	Cl6	103.932
C4	C7	C8	115.844	H5	C7	Cl6	103.102
H5	C7	C8	112.257	Cl6	C7	C8	109.226
C7	C4	Cl14	109.420	C7	C8	C12	113.909
C7	C8	H13	106.780	C8	C12	H9	111.163
C8	C12	H10	110.368	C8	C12	H11	111.085
H9	C12	H10	108.182	H9	C12	H11	108.141
H10	C12	H11	107.779	C12	C8	H13	109.522

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

using model chemistry: B3LYP/SDD

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	0.201
2	H	0.275
3	H	0.258
4	C	-0.514
5	H	0.260
6	Cl	-0.103
7	C	-0.223
8	C	-0.263
9	H	0.219
10	H	0.205
11	H	0.194
12	C	-0.628
13	H	0.204
14	Cl	-0.086

	x	y	z	Total
	0.318	0.785	0.308	0.902
CHELPG
AIM
ESP

	x	y	z
x	11.313	-1.704	0.330
y	-1.704	8.970	-0.270
z	0.330	-0.270	6.293

<r²>	337.913
(<r²>)^1/2	18.382

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

using model chemistry: B3LYP/SDD

States and conformations

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