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	hartrees
Energy at 0K	-1076.082880
Energy at 298.15K	-1076.092025
HF Energy	-1075.202084
Nuclear repulsion energy	327.774772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	2971	0.00
2	A_g	3092	2930	0.00
3	A_g	1515	1436	0.00
4	A_g	1509	1430	0.00
5	A_g	1435	1360	0.00
6	A_g	1352	1282	0.00
7	A_g	1121	1062	0.00
8	A_g	1074	1018	0.00
9	A_g	802	760	0.00
10	A_g	338	321	0.00
11	A_g	228	217	0.00
12	A_u	3206	3039	24.05
13	A_u	3158	2994	15.15
14	A_u	1344	1274	1.80
15	A_u	1159	1099	1.90
16	A_u	929	880	0.32
17	A_u	778	737	2.27
18	A_u	98	93	0.62
19	A_u	61	57	4.99
20	B_g	3204	3037	0.00
21	B_g	3140	2977	0.00
22	B_g	1345	1275	0.00
23	B_g	1288	1221	0.00
24	B_g	1112	1054	0.00
25	B_g	811	769	0.00
26	B_g	156	148	0.00
27	B_u	3135	2972	44.63
28	B_u	3099	2937	17.06
29	B_u	1528	1449	6.40
30	B_u	1510	1431	0.62
31	B_u	1401	1328	69.60
32	B_u	1263	1198	9.43
33	B_u	1071	1015	16.71
34	B_u	777	737	61.27
35	B_u	430	408	10.05
36	B_u	102	97	4.59

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.403	-3.398	0.000
Cl2	0.403	3.398	0.000
C3	-0.515	1.864	0.000
C4	0.515	-1.864	0.000
C5	0.403	0.653	0.000
C6	-0.403	-0.653	0.000
H7	-1.147	1.858	0.886
H8	-1.147	1.858	-0.886
H9	1.147	-1.858	-0.886
H10	1.147	-1.858	0.886
H11	1.040	0.699	-0.884
H12	-1.040	-0.699	-0.884
H13	-1.040	-0.699	0.884
H14	1.040	0.699	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8445	5.2635	1.7882	4.1308	2.7455	5.3820	5.3820	2.3579	2.3579	4.4328	2.9115	2.9115	4.4328
Cl2	6.8445		1.7882	5.2635	2.7455	4.1308	2.3579	2.3579	5.3820	5.3820	2.9115	4.4328	4.4328	2.9115
C3	5.2635	1.7882		3.8675	1.5197	2.5193	1.0879	1.0879	4.1710	4.1710	2.1350	2.7611	2.7611	2.1350
C4	1.7882	5.2635	3.8675		2.5193	1.5197	4.1710	4.1710	1.0879	1.0879	2.7611	2.1350	2.1350	2.7611
C5	4.1308	2.7455	1.5197	2.5193		1.5346	2.1535	2.1535	2.7643	2.7643	1.0907	2.1658	2.1658	1.0907
C6	2.7455	4.1308	2.5193	1.5197	1.5346		2.7643	2.7643	2.1535	2.1535	2.1658	1.0907	1.0907	2.1658
H7	5.3820	2.3579	1.0879	4.1710	2.1535	2.7643		1.7716	4.7120	4.3663	3.0427	3.1112	2.5586	2.4749
H8	5.3820	2.3579	1.0879	4.1710	2.1535	2.7643	1.7716		4.3663	4.7120	2.4749	2.5586	3.1112	3.0427
H9	2.3579	5.3820	4.1710	1.0879	2.7643	2.1535	4.7120	4.3663		1.7716	2.5586	2.4749	3.0427	3.1112
H10	2.3579	5.3820	4.1710	1.0879	2.7643	2.1535	4.3663	4.7120	1.7716		3.1112	3.0427	2.4749	2.5586
H11	4.4328	2.9115	2.1350	2.7611	1.0907	2.1658	3.0427	2.4749	2.5586	3.1112		2.5057	3.0669	1.7684
H12	2.9115	4.4328	2.7611	2.1350	2.1658	1.0907	3.1112	2.5586	2.4749	3.0427	2.5057		1.7684	3.0669
H13	2.9115	4.4328	2.7611	2.1350	2.1658	1.0907	2.5586	3.1112	3.0427	2.4749	3.0669	1.7684		2.5057
H14	4.4328	2.9115	2.1350	2.7611	1.0907	2.1658	2.4749	3.0427	3.1112	2.5586	1.7684	3.0669	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.940	Cl1	C4	H9	107.631
Cl1	C4	H10	107.631	Cl2	C3	C5	111.940
Cl2	C3	H7	107.631	Cl2	C3	H8	107.631
C3	C5	C6	111.148	C3	C5	H11	108.631
C3	C5	H14	108.631	C4	C6	C5	111.148
C4	C6	H12	108.631	C4	C6	H13	108.631
C5	C3	H7	110.257	C5	C3	H8	110.257
C5	C6	H12	110.022	C5	C6	H13	110.022
C6	C4	H9	110.257	C6	C4	H10	110.257
C6	C5	H11	110.022	C6	C5	H14	110.022
H7	C3	H8	109.022	H9	C4	H10	109.022
H11	C5	H14	108.321	H12	C6	H13	108.321

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

using model chemistry: MP2/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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All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: MP2/TZVP

States and conformations

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