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	hartrees
Energy at 0K	-1077.614419
Energy at 298.15K	-1077.623232
Nuclear repulsion energy	352.480950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3083	3.61
2	A	3035	3024	26.69
3	A	3032	3020	14.36
4	A	3024	3012	9.96
5	A	3018	3007	22.28
6	A	2984	2973	4.77
7	A	2962	2951	28.16
8	A	2954	2943	9.18
9	A	1475	1469	7.67
10	A	1466	1460	7.71
11	A	1446	1440	3.16
12	A	1441	1435	5.31
13	A	1383	1377	3.18
14	A	1358	1353	0.22
15	A	1305	1300	5.68
16	A	1288	1283	1.67
17	A	1260	1255	11.82
18	A	1209	1204	10.99
19	A	1166	1162	14.05
20	A	1086	1081	1.32
21	A	1064	1060	1.47
22	A	1031	1027	4.17
23	A	987	983	0.24
24	A	927	924	9.97
25	A	799	795	0.83
26	A	786	783	18.03
27	A	668	666	39.57
28	A	597	595	73.03
29	A	446	444	2.03
30	A	366	364	2.83
31	A	276	275	0.20
32	A	235	234	0.32
33	A	208	207	2.67
34	A	182	181	4.09
35	A	108	107	3.79
36	A	89	89	1.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.840	0.982	1.519
H2	-1.171	-1.763	-0.176
H3	-0.994	-0.884	1.379
C4	-1.012	-0.788	0.289
H5	0.181	0.023	-1.331
Cl6	1.610	-1.386	-0.039
C7	0.253	-0.110	-0.245
C8	0.643	1.197	0.457
H9	2.752	1.327	-0.137
H10	2.032	2.875	0.357
H11	1.638	2.182	-1.230
C12	1.838	1.934	-0.177
H13	-0.247	1.846	0.425
Cl14	-2.514	0.210	-0.123

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8025	2.6204	2.8423	3.0787	2.9377	2.1567	1.1014	2.5530	2.5204	3.1039	2.1857	1.7679	3.8140
H2	3.8025		1.7951	1.0922	2.5205	2.8102	2.1833	3.5285	4.9940	5.6615	4.9564	4.7667	3.7741	2.3877
H3	2.6204	1.7951		1.0945	3.0896	3.0069	2.1890	2.8028	4.6061	4.9322	4.8096	4.2869	2.9870	2.4014
C4	2.8423	1.0922	1.0945		2.1689	2.7095	1.5314	2.5890	4.3381	4.7627	4.2600	3.9680	2.7463	1.8501
H5	3.0787	2.5205	3.0896	2.1689		2.3872	1.0962	2.1879	3.1198	3.7953	2.6064	2.7798	2.5671	2.9592
Cl6	2.9377	2.8102	3.0069	2.7095	2.3872		1.8743	2.8022	2.9450	4.2998	3.7620	3.3305	3.7565	4.4234
C7	2.1567	2.1833	2.1890	1.5314	1.0962	1.8743		1.5335	2.8843	3.5262	2.8531	2.5870	2.1274	2.7885
C8	1.1014	3.5285	2.8028	2.5890	2.1879	2.8022	1.5335		2.1954	2.1810	2.1928	1.5409	1.1019	3.3577
H9	2.5530	4.9940	4.6061	4.3381	3.1198	2.9450	2.8843	2.1954		1.7771	1.7795	1.0979	3.0948	5.3831
H10	2.5204	5.6615	4.9322	4.7627	3.7953	4.2998	3.5262	2.1810	1.7771		1.7755	1.0989	2.5010	5.2911
H11	3.1039	4.9564	4.8096	4.2600	2.6064	3.7620	2.8531	2.1928	1.7795	1.7755		1.1004	2.5304	4.7276
C12	2.1857	4.7667	4.2869	3.9680	2.7798	3.3305	2.5870	1.5409	1.0979	1.0989	1.1004		2.1716	4.6811
H13	1.7679	3.7741	2.9870	2.7463	2.5671	3.7565	2.1274	1.1019	3.0948	2.5010	2.5304	2.1716		2.8491
Cl14	3.8140	2.3877	2.4014	1.8501	2.9592	4.4234	2.7885	3.3577	5.3831	5.2911	4.7276	4.6811	2.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.765	H1	C8	C12	110.522
H1	C8	H13	106.719	H2	C4	H3	110.356
H2	C4	C7	111.547	H2	C4	Cl14	105.581
H3	C4	C7	111.864	H3	C4	Cl14	106.440
C4	C7	H5	110.165	C4	C7	Cl6	104.971
C4	C7	C8	115.284	H5	C7	Cl6	103.855
H5	C7	C8	111.526	Cl6	C7	C8	110.228
C7	C4	Cl14	110.749	C7	C8	C12	114.588
C7	C8	H13	106.500	C8	C12	H9	111.503
C8	C12	H10	110.299	C8	C12	H11	111.144
H9	C12	H10	107.988	H9	C12	H11	108.097
H10	C12	H11	107.666	C12	C8	H13	109.389

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

using model chemistry: BLYP/6-311G**

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	0.124
2	H	0.193
3	H	0.177
4	C	-0.236
5	H	0.189
6	Cl	-0.105
7	C	-0.265
8	C	-0.167
9	H	0.125
10	H	0.110
11	H	0.104
12	C	-0.277
13	H	0.137
14	Cl	-0.109

	x	y	z	Total
	0.385	0.813	0.311	0.952
CHELPG
AIM
ESP

	x	y	z
x	13.189	-1.339	0.222
y	-1.339	10.805	-0.183
z	0.222	-0.183	7.775

<r²>	334.158
(<r²>)^1/2	18.280

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

using model chemistry: BLYP/6-311G**

States and conformations

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