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	hartrees
Energy at 0K	-1077.758048
Energy at 298.15K	-1077.767095
HF Energy	-1077.758048
Nuclear repulsion energy	347.504846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3056	4.32
2	A	3128	3020	17.58
3	A	3107	2999	27.72
4	A	3098	2991	13.13
5	A	3090	2983	1.50
6	A	3079	2973	0.65
7	A	3042	2937	21.93
8	A	3035	2930	2.91
9	A	1502	1450	3.58
10	A	1500	1448	5.29
11	A	1492	1440	8.97
12	A	1481	1430	0.84
13	A	1422	1373	5.54
14	A	1399	1351	11.21
15	A	1350	1304	7.51
16	A	1330	1284	9.61
17	A	1286	1241	12.11
18	A	1277	1233	32.36
19	A	1179	1139	8.11
20	A	1126	1087	9.67
21	A	1115	1077	1.24
22	A	1063	1027	2.80
23	A	1022	987	14.13
24	A	963	930	2.36
25	A	914	882	7.56
26	A	790	763	7.50
27	A	732	707	39.45
28	A	603	583	34.02
29	A	440	425	3.13
30	A	405	391	6.90
31	A	337	325	4.20
32	A	250	242	0.34
33	A	240	232	0.25
34	A	152	147	2.33
35	A	115	111	1.38
36	A	74	72	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	1.529	-0.106
H2	-2.214	1.546	-1.196
H3	-3.189	1.375	0.270
H4	-1.819	2.498	0.246
C5	-1.233	0.423	0.377
H6	-1.235	0.417	1.468
Cl7	-1.889	-1.182	-0.136
C8	0.210	0.647	-0.120
H9	0.514	1.645	0.201
H10	0.221	0.626	-1.210
C11	1.238	-0.355	0.424
H12	1.257	-0.328	1.513
H13	0.999	-1.365	0.107
Cl14	2.903	0.013	-0.149

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0904	1.0903	1.0919	1.5327	2.1455	2.7265	2.5449	2.7115	2.7907	3.9366	4.2263	4.3020	5.3024
H2	1.0904		1.7689	1.7730	2.1671	3.0541	2.9442	2.7999	3.0665	2.6029	4.2605	4.7844	4.5264	5.4435
H3	1.0903	1.7689		1.7715	2.1780	2.4844	2.8970	3.4975	3.7136	3.7924	4.7557	4.9201	5.0071	6.2569
H4	1.0919	1.7730	1.7715		2.1610	2.4831	3.7008	2.7714	2.4853	3.1295	4.1859	4.3649	4.7839	5.3516
C5	1.5327	2.1671	2.1780	2.1610		1.0910	1.8077	1.5422	2.1396	2.1623	2.5913	2.8378	2.8721	4.1899
H6	2.1455	3.0541	2.4844	2.4831	1.0910		2.3575	2.1582	2.4838	3.0553	2.7929	2.6005	3.1646	4.4608
Cl7	2.7265	2.9442	2.8970	3.7008	1.8077	2.3575		2.7836	3.7255	2.9791	3.2831	3.6531	2.9040	4.9392
C8	2.5449	2.7999	3.4975	2.7714	1.5422	2.1582	2.7836		1.0918	1.0911	1.5350	2.1703	2.1723	2.7675
H9	2.7115	3.0665	3.7136	2.4853	2.1396	2.4838	3.7255	1.0918		1.7654	2.1381	2.4823	3.0496	2.9145
H10	2.7907	2.6029	3.7924	3.1295	2.1623	3.0553	2.9791	1.0911	1.7654		2.1603	3.0654	2.5103	2.9491
C11	3.9366	4.2605	4.7557	4.1859	2.5913	2.7929	3.2831	1.5350	2.1381	2.1603		1.0894	1.0852	1.7987
H12	4.2263	4.7844	4.9201	4.3649	2.8378	2.6005	3.6531	2.1703	2.4823	3.0654	1.0894		1.7659	2.3639
H13	4.3020	4.5264	5.0071	4.7839	2.8721	3.1646	2.9040	2.1723	3.0496	2.5103	1.0852	1.7659		2.3643
Cl14	5.3024	5.4435	6.2569	5.3516	4.1899	4.4608	4.9392	2.7675	2.9145	2.9491	1.7987	2.3639	2.3643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.546	C1	C5	Cl7	109.139
C1	C5	C8	111.715	H2	C1	H3	108.422
H2	C1	H4	108.681	H2	C1	C5	110.273
H3	C1	H4	108.549	H3	C1	C5	111.149
H4	C1	C5	109.708	C5	C8	H9	107.410
C5	C8	H10	109.204	C5	C8	C11	114.728
H6	C5	Cl7	106.191	H6	C5	C8	108.888
Cl7	C5	C8	112.153	C8	C11	H12	110.424
C8	C11	H13	110.837	C8	C11	Cl14	111.990
H9	C8	H10	107.954	H9	C8	C11	107.780
H10	C8	C11	109.536	H12	C11	H13	108.592
H12	C11	Cl14	107.309	H13	C11	Cl14	107.541

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

using model chemistry: B3LYP/TZVP

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	-0.333
2	H	0.131
3	H	0.147
4	H	0.118
5	C	-0.098
6	H	0.163
7	Cl	-0.156
8	C	-0.231
9	H	0.128
10	H	0.141
11	C	-0.184
12	H	0.148
13	H	0.166
14	Cl	-0.139

	x	y	z	Total
	-1.398	1.791	1.065	2.509
CHELPG
AIM
ESP

	x	y	z
x	12.602	0.346	-0.256
y	0.346	10.392	0.150
z	-0.256	0.150	8.309

<r²>	372.475
(<r²>)^1/2	19.300

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

using model chemistry: B3LYP/TZVP

States and conformations

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