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	hartrees
Energy at 0K	-57.209167
Energy at 298.15K	-57.217966
Nuclear repulsion energy	131.138654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3122	11.61
2	A	3148	3048	36.38
3	A	3140	3041	34.19
4	A	3130	3031	8.55
5	A	3122	3024	60.24
6	A	3095	2998	4.80
7	A	3048	2952	15.33
8	A	3040	2944	44.06
9	A	1518	1470	12.41
10	A	1510	1462	11.66
11	A	1491	1443	3.31
12	A	1485	1438	11.33
13	A	1432	1387	7.97
14	A	1401	1357	0.79
15	A	1339	1297	5.98
16	A	1317	1275	1.19
17	A	1293	1252	12.68
18	A	1230	1191	8.21
19	A	1191	1153	15.72
20	A	1137	1101	1.46
21	A	1088	1054	2.40
22	A	1071	1037	1.93
23	A	1038	1005	0.27
24	A	954	924	14.82
25	A	827	801	0.44
26	A	810	784	27.51
27	A	668	647	38.04
28	A	594	575	76.62
29	A	450	436	2.34
30	A	360	349	2.78
31	A	272	264	0.33
32	A	230	223	0.64
33	A	204	197	4.83
34	A	176	171	5.53
35	A	104	100	5.27
36	A	87	84	2.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.902	-0.516	1.526
H2	1.879	1.451	-0.233
H3	1.457	0.658	1.340
C4	1.418	0.580	0.246
H5	-0.010	0.162	-1.364
Cl6	-0.921	1.999	-0.047
C7	-0.006	0.306	-0.275
C8	-0.785	-0.803	0.466
H9	-2.830	-0.248	-0.145
H10	-2.656	-1.948	0.377
H11	-2.050	-1.442	-1.224
C12	-2.164	-1.126	-0.171
H13	-0.146	-1.707	0.442
Cl14	2.550	-0.890	-0.209

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8336	2.6421	2.8678	3.1004	2.9672	2.1734	1.1042	2.5656	2.5393	3.1201	2.2008	1.7788	3.8815
H2	3.8336		1.8112	1.0953	2.5508	2.8588	2.2056	3.5585	5.0067	5.6997	4.9777	4.7944	3.8111	2.4358
H3	2.6421	1.8112		1.0972	3.1166	3.0625	2.2080	2.8152	4.6271	4.9639	4.8250	4.3104	2.9951	2.4475
C4	2.8678	1.0953	1.0972		2.1929	2.7517	1.5415	2.6106	4.3461	4.7968	4.2749	3.9897	2.7777	1.9107
H5	3.1004	2.5508	3.1166	2.1929		2.4374	1.0987	2.2101	3.0999	3.8062	2.5986	2.7794	2.6026	2.9996
Cl6	2.9672	2.8588	3.0625	2.7517	2.4374		1.9382	2.8527	2.9508	4.3328	3.8079	3.3660	3.8175	4.5194
C7	2.1734	2.2056	2.2080	1.5415	1.0987	1.9382		1.5448	2.8808	3.5394	2.8511	2.5918	2.1410	2.8231
C8	1.1042	3.5585	2.8152	2.6106	2.2101	2.8527	1.5448		2.2060	2.1957	2.2055	1.5533	1.1063	3.4033
H9	2.5656	5.0067	4.6271	4.3461	3.0999	2.9508	2.8808	2.2060		1.7865	1.7880	1.1024	3.1103	5.4187
H10	2.5393	5.6997	4.9639	4.7968	3.8062	4.3328	3.5394	2.1957	1.7865		1.7848	1.1033	2.5221	5.3445
H11	3.1201	4.9777	4.8250	4.2749	2.5986	3.8079	2.8511	2.2055	1.7880	1.7848		1.1052	2.5429	4.7424
C12	2.2008	4.7944	4.3104	3.9897	2.7794	3.3660	2.5918	1.5533	1.1024	1.1033	1.1052		2.1869	4.7199
H13	1.7788	3.8111	2.9951	2.7777	2.6026	3.8175	2.1410	1.1063	3.1103	2.5221	2.5429	2.1869		2.8912
Cl14	3.8815	2.4358	2.4475	1.9107	2.9996	4.5194	2.8231	3.4033	5.4187	5.3445	4.7424	4.7199	2.8912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.130	H1	C8	C12	110.682
H1	C8	H13	107.162	H2	C4	H3	111.402
H2	C4	C7	112.441	H2	C4	Cl14	104.990
H3	C4	C7	112.510	H3	C4	Cl14	105.714
C4	C7	H5	111.212	C4	C7	Cl6	103.931
C4	C7	C8	115.528	H5	C7	Cl6	103.261
H5	C7	C8	112.357	Cl6	C7	C8	109.457
C7	C4	Cl14	109.258	C7	C8	C12	113.564
C7	C8	H13	106.553	C8	C12	H9	111.198
C8	C12	H10	110.331	C8	C12	H11	110.994
H9	C12	H10	108.184	H9	C12	H11	108.185
H10	C12	H11	107.829	C12	C8	H13	109.478

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

using model chemistry: B3LYP/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	0.154
2	H	0.249
3	H	0.216
4	C	-0.389
5	H	0.238
6	Cl	-0.115
7	C	-0.307
8	C	-0.129
9	H	0.154
10	H	0.170
11	H	0.133
12	C	-0.421
13	H	0.143
14	Cl	-0.097

	x	y	z	Total
	-0.680	-0.762	0.416	1.103
CHELPG
AIM
ESP

	x	y	z
x	10.464	-2.516	-0.306
y	-2.516	10.901	0.604
z	-0.306	0.604	6.142

<r²>	203.851
(<r²>)^1/2	14.278

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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