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	hartrees
Energy at 0K	-1077.661963
Energy at 298.15K	-1077.671008
Nuclear repulsion energy	347.381578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3052	5.62
2	A	3149	3026	16.02
3	A	3126	3004	22.89
4	A	3111	2989	14.17
5	A	3101	2979	7.17
6	A	3091	2970	2.91
7	A	3055	2936	21.87
8	A	3049	2929	2.10
9	A	1512	1452	2.85
10	A	1507	1448	3.59
11	A	1501	1442	6.47
12	A	1491	1432	0.75
13	A	1427	1371	4.03
14	A	1404	1349	10.54
15	A	1353	1300	7.11
16	A	1331	1279	11.43
17	A	1290	1239	18.71
18	A	1276	1226	26.34
19	A	1184	1137	9.40
20	A	1129	1085	8.93
21	A	1118	1074	1.51
22	A	1068	1026	3.07
23	A	1027	986	15.01
24	A	964	926	2.14
25	A	915	880	7.22
26	A	787	756	8.42
27	A	741	712	39.01
28	A	610	586	34.90
29	A	440	422	3.30
30	A	407	391	6.79
31	A	338	325	4.39
32	A	255	245	0.41
33	A	242	232	0.27
34	A	152	146	2.37
35	A	118	113	1.35
36	A	79	75	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	1.528	-0.104
H2	-2.216	1.556	-1.197
H3	-3.193	1.350	0.269
H4	-1.847	2.507	0.257
C5	-1.222	0.451	0.382
H6	-1.228	0.402	1.475
Cl7	-1.857	-1.198	-0.137
C8	0.205	0.651	-0.133
H9	0.516	1.663	0.154
H10	0.209	0.610	-1.227
C11	1.203	-0.353	0.428
H12	1.238	-0.324	1.519
H13	0.982	-1.369	0.105
Cl14	2.888	0.018	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0935	1.0921	1.0959	1.5226	2.1612	2.7454	2.5430	2.7140	2.7970	3.9096	4.2144	4.2950	5.2902
H2	1.0935		1.7738	1.7761	2.1686	3.0732	2.9727	2.7946	3.0495	2.6034	4.2401	4.7791	4.5250	5.4331
H3	1.0921	1.7738		1.7747	2.1692	2.4924	2.9052	3.4920	3.7240	3.7897	4.7174	4.8985	4.9847	6.2386
H4	1.0959	1.7761	1.7747		2.1520	2.5086	3.7255	2.7936	2.5111	3.1669	4.1847	4.3726	4.8006	5.3640
C5	1.5226	2.1686	2.1692	2.1520		1.0934	1.8421	1.5299	2.1311	2.1595	2.5556	2.8184	2.8716	4.1658
H6	2.1612	3.0732	2.4924	2.5086	1.0934		2.3566	2.1677	2.5251	3.0672	2.7527	2.5708	3.1459	4.4396
Cl7	2.7454	2.9727	2.9052	3.7255	1.8421	2.3566		2.7699	3.7289	2.9546	3.2253	3.6176	2.8545	4.8985
C8	2.5430	2.7946	3.4920	2.7936	1.5299	2.1677	2.7699		1.0970	1.0948	1.5235	2.1789	2.1777	2.7567
H9	2.7140	3.0495	3.7240	2.5111	2.1311	2.5251	3.7289	1.0970		1.7636	2.1479	2.5167	3.0684	2.9019
H10	2.7970	2.6034	3.7897	3.1669	2.1595	3.0672	2.9546	1.0948	1.7636		2.1577	3.0776	2.5075	2.9486
C11	3.9096	4.2401	4.7174	4.1847	2.5556	2.7527	3.2253	1.5235	2.1479	2.1577		1.0919	1.0892	1.8174
H12	4.2144	4.7791	4.8985	4.3726	2.8184	2.5708	3.6176	2.1789	2.5167	3.0776	1.0919		1.7773	2.3684
H13	4.2950	4.5250	4.9847	4.8006	2.8716	3.1459	2.8545	2.1777	3.0684	2.5075	1.0892	1.7773		2.3706
Cl14	5.2902	5.4331	6.2386	5.3640	4.1658	4.4396	4.8985	2.7567	2.9019	2.9486	1.8174	2.3684	2.3706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.327	C1	C5	Cl7	108.992
C1	C5	C8	112.833	H2	C1	H3	108.504
H2	C1	H4	108.437	H2	C1	C5	110.909
H3	C1	H4	108.410	H3	C1	C5	111.051
H4	C1	C5	109.456	C5	C8	H9	107.287
C5	C8	H10	109.611	C5	C8	C11	113.642
H6	C5	Cl7	103.854	H6	C5	C8	110.337
Cl7	C5	C8	110.114	C8	C11	H12	111.780
C8	C11	H13	111.842	C8	C11	Cl14	110.898
H9	C8	H10	107.147	H9	C8	C11	109.011
H10	C8	C11	109.909	H12	C11	H13	109.151
H12	C11	Cl14	106.300	H13	C11	Cl14	106.590

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

using model chemistry: B3LYP/6-31G**

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	C	-0.303
2	H	0.131
3	H	0.132
4	H	0.118
5	C	-0.180
6	H	0.150
7	Cl	-0.104
8	C	-0.157
9	H	0.129
10	H	0.138
11	C	-0.292
12	H	0.152
13	H	0.178
14	Cl	-0.093

	x	y	z	Total
	-1.411	1.792	1.056	2.513
CHELPG
AIM
ESP

	x	y	z
x	11.391	0.443	-0.253
y	0.443	9.297	0.197
z	-0.253	0.197	7.298

<r²>	372.236
(<r²>)^1/2	19.293

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

using model chemistry: B3LYP/6-31G**

States and conformations

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