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	hartrees
Energy at 0K	-1077.525893
Energy at 298.15K	-1077.534722
Nuclear repulsion energy	343.575917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3077	4.62
2	A	3061	3045	17.88
3	A	3037	3021	26.58
4	A	3026	3010	17.07
5	A	3017	3001	3.04
6	A	3007	2991	1.81
7	A	2970	2954	28.28
8	A	2963	2948	1.06
9	A	1466	1458	4.34
10	A	1460	1452	4.08
11	A	1455	1447	8.56
12	A	1444	1436	0.96
13	A	1380	1373	4.55
14	A	1349	1342	11.51
15	A	1307	1300	7.10
16	A	1287	1280	9.03
17	A	1243	1237	12.73
18	A	1235	1229	38.26
19	A	1140	1134	8.82
20	A	1087	1082	10.33
21	A	1075	1070	1.31
22	A	1027	1021	3.78
23	A	983	978	14.33
24	A	931	926	3.26
25	A	878	873	8.37
26	A	765	761	7.71
27	A	691	687	41.83
28	A	565	562	37.87
29	A	426	424	4.42
30	A	389	387	7.36
31	A	325	323	4.79
32	A	244	243	0.40
33	A	231	230	0.36
34	A	147	147	2.26
35	A	112	111	1.53
36	A	74	73	3.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.196	1.551	-0.105
H2	-2.231	1.583	-1.205
H3	-3.213	1.374	0.273
H4	-1.855	2.535	0.262
C5	-1.230	0.465	0.385
H6	-1.238	0.409	1.484
Cl7	-1.888	-1.210	-0.137
C8	0.208	0.653	-0.137
H9	0.526	1.671	0.151
H10	0.212	0.610	-1.239
C11	1.211	-0.362	0.429
H12	1.248	-0.334	1.527
H13	0.995	-1.384	0.096
Cl14	2.923	0.016	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1011	1.0996	1.1039	1.5334	2.1781	2.7783	2.5663	2.7364	2.8222	3.9426	4.2514	4.3397	5.3437
H2	1.1011		1.7865	1.7886	2.1858	3.0970	3.0099	2.8201	3.0733	2.6289	4.2770	4.8207	4.5715	5.4897
H3	1.0996	1.7865		1.7865	2.1847	2.5098	2.9332	3.5206	3.7532	3.8205	4.7548	4.9392	5.0349	6.2983
H4	1.1039	1.7886	1.7865		2.1656	2.5282	3.7661	2.8209	2.5354	3.1979	4.2206	4.4110	4.8481	5.4162
C5	1.5334	2.1858	2.1847	2.1656		1.1006	1.8735	1.5414	2.1433	2.1757	2.5770	2.8433	2.9073	4.2102
H6	2.1781	3.0970	2.5098	2.5282	1.1006		2.3808	2.1863	2.5466	3.0910	2.7755	2.5955	3.1826	4.4857
Cl7	2.7783	3.0099	2.9332	3.7661	1.8735	2.3808		2.8041	3.7697	2.9889	3.2618	3.6566	2.8977	4.9641
C8	2.5663	2.8201	3.5206	2.8209	1.5414	2.1863	2.8041		1.1049	1.1023	1.5344	2.1965	2.1955	2.7882
H9	2.7364	3.0733	3.7532	2.5354	2.1433	2.5466	3.7697	1.1049		1.7761	2.1628	2.5367	3.0908	2.9274
H10	2.8222	2.6289	3.8205	3.1979	2.1757	3.0910	2.9889	1.1023	1.7761		2.1735	3.1009	2.5239	2.9834
C11	3.9426	4.2770	4.7548	4.2206	2.5770	2.7755	3.2618	1.5344	2.1628	2.1735		1.0990	1.0961	1.8448
H12	4.2514	4.8207	4.9392	4.4110	2.8433	2.5955	3.6566	2.1965	2.5367	3.1009	1.0990		1.7929	2.3918
H13	4.3397	4.5715	5.0349	4.8481	2.9073	3.1826	2.8977	2.1955	3.0908	2.5239	1.0961	1.7929		2.3937
Cl14	5.3437	5.4897	6.2983	5.4162	4.2102	4.4857	4.9641	2.7882	2.9274	2.9834	1.8448	2.3918	2.3937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.485	C1	C5	Cl7	108.862
C1	C5	C8	113.151	H2	C1	H3	108.546
H2	C1	H4	108.422	H2	C1	C5	111.071
H3	C1	H4	108.336	H3	C1	C5	111.072
H4	C1	C5	109.314	C5	C8	H9	107.020
C5	C8	H10	109.655	C5	C8	C11	113.826
H6	C5	Cl7	103.276	H6	C5	C8	110.582
Cl7	C5	C8	110.017	C8	C11	H12	111.985
C8	C11	H13	112.075	C8	C11	Cl14	110.868
H9	C8	H10	107.158	H9	C8	C11	108.970
H10	C8	C11	109.960	H12	C11	H13	109.530
H12	C11	Cl14	105.887	H13	C11	Cl14	106.155

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: BLYP/6-31+G**

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	C	-0.610
2	H	0.165
3	H	0.168
4	H	0.153
5	C	0.137
6	H	0.178
7	Cl	-0.122
8	C	-0.314
9	H	0.161
10	H	0.172
11	C	-0.448
12	H	0.185
13	H	0.209
14	Cl	-0.036

	x	y	z	Total
	-1.427	1.869	1.075	2.585
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	381.036
(<r²>)^1/2	19.520

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)