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	hartrees
Energy at 0K	-185.904573
Energy at 298.15K	-185.913508
HF Energy	-185.486423
Nuclear repulsion energy	192.756730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2984	0.00
2	A_g	3043	2930	0.00
3	A_g	1538	1481	0.00
4	A_g	1523	1467	0.00
5	A_g	1438	1385	0.00
6	A_g	1366	1315	0.00
7	A_g	1096	1056	0.00
8	A_g	1033	995	0.00
9	A_g	719	692	0.00
10	A_g	323	311	0.00
11	A_g	212	204	0.00
12	A_u	3187	3069	46.47
13	A_u	3115	3000	35.69
14	A_u	1346	1297	3.38
15	A_u	1141	1099	0.47
16	A_u	938	903	0.52
17	A_u	783	754	6.90
18	A_u	100	96	1.16
19	A_u	58	56	6.19
20	B_g	3185	3068	0.00
21	B_g	3098	2983	0.00
22	B_g	1348	1298	0.00
23	B_g	1304	1256	0.00
24	B_g	1099	1059	0.00
25	B_g	821	791	0.00
26	B_g	143	138	0.00
27	B_u	3099	2985	66.11
28	B_u	3049	2937	32.62
29	B_u	1544	1487	8.77
30	B_u	1522	1465	1.93
31	B_u	1414	1362	55.54
32	B_u	1285	1237	9.26
33	B_u	1044	1006	20.69
34	B_u	693	667	47.39
35	B_u	402	387	14.99
36	B_u	99	95	5.72

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.447	-3.220	0.000
Cl2	-1.447	3.220	0.000
C3	-1.447	1.326	0.000
C4	1.447	-1.326	0.000
C5	0.000	0.783	0.000
C6	0.000	-0.783	0.000
H7	-1.999	1.030	0.904
H8	-1.999	1.030	-0.904
H9	1.999	-1.030	-0.904
H10	1.999	-1.030	0.904
H11	0.534	1.159	-0.893
H12	-0.534	-1.159	-0.893
H13	-0.534	-1.159	0.893
H14	0.534	1.159	0.893

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0603	5.3891	1.8941	4.2561	2.8344	5.5451	5.5451	2.4333	2.4333	4.5614	2.9950	2.9950	4.5614
Cl2	7.0603		1.8941	5.3891	2.8344	4.2561	2.4333	2.4333	5.5451	5.5451	2.9950	4.5614	4.5614	2.9950
C3	5.3891	1.8941		3.9258	1.5459	2.5575	1.0999	1.0999	4.2710	4.2710	2.1798	2.7941	2.7941	2.1798
C4	1.8941	5.3891	3.9258		2.5575	1.5459	4.2710	4.2710	1.0999	1.0999	2.7941	2.1798	2.1798	2.7941
C5	4.2561	2.8344	1.5459	2.5575		1.5653	2.2076	2.2076	2.8455	2.8455	1.1068	2.2029	2.2029	1.1068
C6	2.8344	4.2561	2.5575	1.5459	1.5653		2.8455	2.8455	2.2076	2.2076	2.2029	1.1068	1.1068	2.2029
H7	5.5451	2.4333	1.0999	4.2710	2.2076	2.8455		1.8085	4.8467	4.4967	3.1086	3.1885	2.6334	2.5361
H8	5.5451	2.4333	1.0999	4.2710	2.2076	2.8455	1.8085		4.4967	4.8467	2.5361	2.6334	3.1885	3.1086
H9	2.4333	5.5451	4.2710	1.0999	2.8455	2.2076	4.8467	4.4967		1.8085	2.6334	2.5361	3.1086	3.1885
H10	2.4333	5.5451	4.2710	1.0999	2.8455	2.2076	4.4967	4.8467	1.8085		3.1885	3.1086	2.5361	2.6334
H11	4.5614	2.9950	2.1798	2.7941	1.1068	2.2029	3.1086	2.5361	2.6334	3.1885		2.5521	3.1154	1.7868
H12	2.9950	4.5614	2.7941	2.1798	2.2029	1.1068	3.1885	2.6334	2.5361	3.1086	2.5521		1.7868	3.1154
H13	2.9950	4.5614	2.7941	2.1798	2.2029	1.1068	2.6334	3.1885	3.1086	2.5361	3.1154	1.7868		2.5521
H14	4.5614	2.9950	2.1798	2.7941	1.1068	2.2029	2.5361	3.1086	3.1885	2.6334	1.7868	3.1154	2.5521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.558	Cl1	C4	H9	105.648
Cl1	C4	H10	105.648	Cl2	C3	C5	110.558
Cl2	C3	H7	105.648	Cl2	C3	H8	105.648
C3	C5	C6	110.579	C3	C5	H11	109.405
C3	C5	H14	109.405	C4	C6	C5	110.579
C4	C6	H12	109.405	C4	C6	H13	109.405
C5	C3	H7	112.004	C5	C3	H8	112.004
C5	C6	H12	109.875	C5	C6	H13	109.875
C6	C4	H9	112.004	C6	C4	H10	112.004
C6	C5	H11	109.875	C6	C5	H14	109.875
H7	C3	H8	110.601	H9	C4	H10	110.601
H11	C5	H14	107.649	H12	C6	H13	107.649

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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