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	hartrees
Energy at 0K	-1070.327478
Energy at 298.15K	-1070.336489
HF Energy	-1069.869360
Nuclear repulsion energy	318.677475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3017	0.00
2	A_g	3099	2958	0.00
3	A_g	1586	1513	0.00
4	A_g	1572	1500	0.00
5	A_g	1432	1367	0.00
6	A_g	1330	1270	0.00
7	A_g	1078	1029	0.00
8	A_g	1013	967	0.00
9	A_g	709	677	0.00
10	A_g	332	317	0.00
11	A_g	212	202	0.00
12	A_u	3236	3088	11.04
13	A_u	3162	3018	13.23
14	A_u	1388	1325	2.25
15	A_u	1164	1112	0.79
16	A_u	925	883	0.98
17	A_u	770	735	6.54
18	A_u	116	111	1.72
19	A_u	59	56	6.73
20	B_g	3234	3087	0.00
21	B_g	3142	2999	0.00
22	B_g	1396	1332	0.00
23	B_g	1316	1256	0.00
24	B_g	1088	1038	0.00
25	B_g	808	771	0.00
26	B_g	153	146	0.00
27	B_u	3161	3017	18.70
28	B_u	3107	2966	11.63
29	B_u	1596	1523	11.43
30	B_u	1569	1498	3.37
31	B_u	1400	1336	62.09
32	B_u	1287	1229	16.94
33	B_u	1024	977	23.98
34	B_u	686	655	59.60
35	B_u	405	387	18.95
36	B_u	101	96	6.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.426	-3.216	0.000
Cl2	-1.426	3.216	0.000
C3	-1.437	1.303	0.000
C4	1.437	-1.303	0.000
C5	0.000	0.778	0.000
C6	0.000	-0.778	0.000
H7	-1.985	1.022	0.898
H8	-1.985	1.022	-0.898
H9	1.985	-1.022	-0.898
H10	1.985	-1.022	0.898
H11	0.523	1.151	-0.887
H12	-0.523	-1.151	-0.887
H13	-0.523	-1.151	0.887
H14	0.523	1.151	0.887

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0366	5.3502	1.9131	4.2409	2.8250	5.5144	5.5144	2.4357	2.4357	4.5473	2.9751	2.9751	4.5473
Cl2	7.0366		1.9131	5.3502	2.8250	4.2409	2.4357	2.4357	5.5144	5.5144	2.9751	4.5473	4.5473	2.9751
C3	5.3502	1.9131		3.8801	1.5302	2.5289	1.0890	1.0890	4.2339	4.2339	2.1571	2.7653	2.7653	2.1571
C4	1.9131	5.3502	3.8801		2.5289	1.5302	4.2339	4.2339	1.0890	1.0890	2.7653	2.1571	2.1571	2.7653
C5	4.2409	2.8250	1.5302	2.5289		1.5554	2.1925	2.1925	2.8261	2.8261	1.0956	2.1868	2.1868	1.0956
C6	2.8250	4.2409	2.5289	1.5302	1.5554		2.8261	2.8261	2.1925	2.1925	2.1868	1.0956	1.0956	2.1868
H7	5.5144	2.4357	1.0890	4.2339	2.1925	2.8261		1.7963	4.8134	4.4656	3.0815	3.1698	2.6194	2.5118
H8	5.5144	2.4357	1.0890	4.2339	2.1925	2.8261	1.7963		4.4656	4.8134	2.5118	2.6194	3.1698	3.0815
H9	2.4357	5.5144	4.2339	1.0890	2.8261	2.1925	4.8134	4.4656		1.7963	2.6194	2.5118	3.0815	3.1698
H10	2.4357	5.5144	4.2339	1.0890	2.8261	2.1925	4.4656	4.8134	1.7963		3.1698	3.0815	2.5118	2.6194
H11	4.5473	2.9751	2.1571	2.7653	1.0956	2.1868	3.0815	2.5118	2.6194	3.1698		2.5296	3.0896	1.7739
H12	2.9751	4.5473	2.7653	2.1571	2.1868	1.0956	3.1698	2.6194	2.5118	3.0815	2.5296		1.7739	3.0896
H13	2.9751	4.5473	2.7653	2.1571	2.1868	1.0956	2.6194	3.1698	3.0815	2.5118	3.0896	1.7739		2.5296
H14	4.5473	2.9751	2.1571	2.7653	1.0956	2.1868	2.5118	3.0815	3.1698	2.6194	1.7739	3.0896	2.5296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	109.760	Cl1	C4	H9	105.123
Cl1	C4	H10	105.123	Cl2	C3	C5	109.760
Cl2	C3	H7	105.123	Cl2	C3	H8	105.123
C3	C5	C6	110.087	C3	C5	H11	109.360
C3	C5	H14	109.360	C4	C6	C5	110.087
C4	C6	H12	109.360	C4	C6	H13	109.360
C5	C3	H7	112.578	C5	C3	H8	112.578
C5	C6	H12	109.946	C5	C6	H13	109.946
C6	C4	H9	112.578	C6	C4	H10	112.578
C6	C5	H11	109.946	C6	C5	H14	109.946
H7	C3	H8	111.130	H9	C4	H10	111.130
H11	C5	H14	108.109	H12	C6	H13	108.109

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

using model chemistry: MP2/3-21G

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	ESP
1	Cl	-0.065	-0.209
2	Cl	-0.065	-0.208
3	C	-0.478	-0.203
4	C	-0.478	-0.205
5	C	-0.379	0.054
6	C	-0.379	0.070
7	H	0.244	0.145
8	H	0.244	0.145
9	H	0.244	0.146
10	H	0.244	0.146
11	H	0.217	0.032
12	H	0.217	0.029
13	H	0.217	0.029
14	H	0.217	0.032

	x	y	z
x	6.731	-1.553	0.000
y	-1.553	13.242	0.000
z	0.000	0.000	5.967

<r²>	543.957
(<r²>)^1/2	23.323

All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)