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	hartrees
Energy at 0K	-1075.998455
Energy at 298.15K	-1076.007578
HF Energy	-1075.155420
Nuclear repulsion energy	326.393677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2972	0.00
2	A_g	3087	2941	0.00
3	A_g	1490	1419	0.00
4	A_g	1486	1415	0.00
5	A_g	1403	1336	0.00
6	A_g	1299	1238	0.00
7	A_g	1116	1063	0.00
8	A_g	1074	1023	0.00
9	A_g	806	767	0.00
10	A_g	335	319	0.00
11	A_g	229	218	0.00
12	A_u	3194	3043	27.52
13	A_u	3156	3006	12.51
14	A_u	1322	1259	1.66
15	A_u	1136	1082	1.50
16	A_u	904	861	0.40
17	A_u	755	719	3.34
18	A_u	108	103	1.00
19	A_u	63	60	4.30
20	B_g	3192	3040	0.00
21	B_g	3140	2990	0.00
22	B_g	1325	1262	0.00
23	B_g	1267	1207	0.00
24	B_g	1085	1033	0.00
25	B_g	785	748	0.00
26	B_g	162	154	0.00
27	B_u	3120	2972	44.43
28	B_u	3092	2945	17.04
29	B_u	1501	1430	6.06
30	B_u	1486	1416	0.25
31	B_u	1356	1291	56.96
32	B_u	1226	1167	9.35
33	B_u	1074	1023	14.43
34	B_u	778	741	59.60
35	B_u	429	408	10.02
36	B_u	101	96	3.98

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.400	0.000
Cl2	0.398	3.400	0.000
C3	-0.530	1.863	0.000
C4	0.530	-1.863	0.000
C5	0.398	0.655	0.000
C6	-0.398	-0.655	0.000
H7	-1.172	1.873	0.895
H8	-1.172	1.873	-0.895
H9	1.172	-1.873	-0.895
H10	1.172	-1.873	0.895
H11	1.053	0.704	-0.888
H12	-1.053	-0.704	-0.888
H13	-1.053	-0.704	0.888
H14	1.053	0.704	0.888

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8465	5.2645	1.7955	4.1325	2.7449	5.4042	5.4042	2.3657	2.3657	4.4432	2.9127	2.9127	4.4432
Cl2	6.8465		1.7955	5.2645	2.7449	4.1325	2.3657	2.3657	5.4042	5.4042	2.9127	4.4432	4.4432	2.9127
C3	5.2645	1.7955		3.8734	1.5230	2.5214	1.1013	1.1013	4.2016	4.2016	2.1533	2.7666	2.7666	2.1533
C4	1.7955	5.2645	3.8734		2.5214	1.5230	4.2016	4.2016	1.1013	1.1013	2.7666	2.1533	2.1533	2.7666
C5	4.1325	2.7449	1.5230	2.5214		1.5331	2.1792	2.1792	2.7913	2.7913	1.1047	2.1780	2.1780	1.1047
C6	2.7449	4.1325	2.5214	1.5230	1.5331		2.7913	2.7913	2.1792	2.1792	2.1780	1.1047	1.1047	2.1780
H7	5.4042	2.3657	1.1013	4.2016	2.1792	2.7913		1.7892	4.7676	4.4191	3.0815	3.1362	2.5803	2.5135
H8	5.4042	2.3657	1.1013	4.2016	2.1792	2.7913	1.7892		4.4191	4.7676	2.5135	2.5803	3.1362	3.0815
H9	2.3657	5.4042	4.2016	1.1013	2.7913	2.1792	4.7676	4.4191		1.7892	2.5803	2.5135	3.0815	3.1362
H10	2.3657	5.4042	4.2016	1.1013	2.7913	2.1792	4.4191	4.7676	1.7892		3.1362	3.0815	2.5135	2.5803
H11	4.4432	2.9127	2.1533	2.7666	1.1047	2.1780	3.0815	2.5135	2.5803	3.1362		2.5344	3.0948	1.7760
H12	2.9127	4.4432	2.7666	2.1533	2.1780	1.1047	3.1362	2.5803	2.5135	3.0815	2.5344		1.7760	3.0948
H13	2.9127	4.4432	2.7666	2.1533	2.1780	1.1047	2.5803	3.1362	3.0815	2.5135	3.0948	1.7760		2.5344
H14	4.4432	2.9127	2.1533	2.7666	1.1047	2.1780	2.5135	3.0815	3.1362	2.5803	1.7760	3.0948	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.352	Cl1	C4	H9	107.058
Cl1	C4	H10	107.058	Cl2	C3	C5	111.352
Cl2	C3	H7	107.058	Cl2	C3	H8	107.058
C3	C5	C6	111.181	C3	C5	H11	109.021
C3	C5	H14	109.021	C4	C6	C5	111.181
C4	C6	H12	109.021	C4	C6	H13	109.021
C5	C3	H7	111.264	C5	C3	H8	111.264
C5	C6	H12	110.256	C5	C6	H13	110.256
C6	C4	H9	111.264	C6	C4	H10	111.264
C6	C5	H11	110.256	C6	C5	H14	110.256
H7	C3	H8	108.647	H9	C4	H10	108.647
H11	C5	H14	106.999	H12	C6	H13	106.999

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

using model chemistry: MP2/cc-pVDZ

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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