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	hartrees
Energy at 0K	-1077.415816
Energy at 298.15K	-1077.424774
Nuclear repulsion energy	321.417390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	2996	0.00
2	A_g	3063	2933	0.00
3	A_g	1539	1474	0.00
4	A_g	1525	1461	0.00
5	A_g	1414	1354	0.00
6	A_g	1318	1262	0.00
7	A_g	1114	1067	0.00
8	A_g	1047	1003	0.00
9	A_g	718	688	0.00
10	A_g	329	315	0.00
11	A_g	215	206	0.00
12	A_u	3206	3070	21.45
13	A_u	3129	2996	21.63
14	A_u	1346	1289	2.18
15	A_u	1144	1096	1.46
16	A_u	924	885	1.32
17	A_u	772	740	7.98
18	A_u	102	98	1.86
19	A_u	55	52	7.10
20	B_g	3204	3069	0.00
21	B_g	3106	2975	0.00
22	B_g	1356	1298	0.00
23	B_g	1283	1229	0.00
24	B_g	1085	1039	0.00
25	B_g	805	771	0.00
26	B_g	144	138	0.00
27	B_u	3129	2996	31.97
28	B_u	3072	2942	21.93
29	B_u	1552	1486	14.22
30	B_u	1523	1458	3.34
31	B_u	1379	1320	67.76
32	B_u	1277	1223	11.45
33	B_u	1066	1021	26.98
34	B_u	695	665	82.76
35	B_u	407	390	24.16
36	B_u	100	95	6.82

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.417	-3.188	0.000
Cl2	-1.417	3.188	0.000
C3	-1.419	1.309	0.000
C4	1.419	-1.309	0.000
C5	0.000	0.771	0.000
C6	0.000	-0.771	0.000
H7	-1.977	1.025	0.894
H8	-1.977	1.025	-0.894
H9	1.977	-1.025	-0.894
H10	1.977	-1.025	0.894
H11	0.533	1.148	-0.882
H12	-0.533	-1.148	-0.882
H13	-0.533	-1.148	0.882
H14	0.533	1.148	0.882

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9770	5.3160	1.8791	4.2045	2.8017	5.4829	5.4829	2.4061	2.4061	4.5119	2.9563	2.9563	4.5119
Cl2	6.9770		1.8791	5.3160	2.8017	4.2045	2.4061	2.4061	5.4829	5.4829	2.9563	4.5119	4.5119	2.9563
C3	5.3160	1.8791		3.8605	1.5174	2.5174	1.0909	1.0909	4.2159	4.2159	2.1475	2.7564	2.7564	2.1475
C4	1.8791	5.3160	3.8605		2.5174	1.5174	4.2159	4.2159	1.0909	1.0909	2.7564	2.1475	2.1475	2.7564
C5	4.2045	2.8017	1.5174	2.5174		1.5415	2.1840	2.1840	2.8161	2.8161	1.0971	2.1777	2.1777	1.0971
C6	2.8017	4.2045	2.5174	1.5174	1.5415		2.8161	2.8161	2.1840	2.1840	2.1777	1.0971	1.0971	2.1777
H7	5.4829	2.4061	1.0909	4.2159	2.1840	2.8161		1.7873	4.7984	4.4531	3.0763	3.1558	2.6090	2.5122
H8	5.4829	2.4061	1.0909	4.2159	2.1840	2.8161	1.7873		4.4531	4.7984	2.5122	2.6090	3.1558	3.0763
H9	2.4061	5.4829	4.2159	1.0909	2.8161	2.1840	4.7984	4.4531		1.7873	2.6090	2.5122	3.0763	3.1558
H10	2.4061	5.4829	4.2159	1.0909	2.8161	2.1840	4.4531	4.7984	1.7873		3.1558	3.0763	2.5122	2.6090
H11	4.5119	2.9563	2.1475	2.7564	1.0971	2.1777	3.0763	2.5122	2.6090	3.1558		2.5308	3.0847	1.7638
H12	2.9563	4.5119	2.7564	2.1475	2.1777	1.0971	3.1558	2.6090	2.5122	3.0763	2.5308		1.7638	3.0847
H13	2.9563	4.5119	2.7564	2.1475	2.1777	1.0971	2.6090	3.1558	3.0763	2.5122	3.0847	1.7638		2.5308
H14	4.5119	2.9563	2.1475	2.7564	1.0971	2.1777	2.5122	3.0763	3.1558	2.6090	1.7638	3.0847	2.5308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.704	Cl1	C4	H9	105.101
Cl1	C4	H10	105.101	Cl2	C3	C5	110.704
Cl2	C3	H7	105.101	Cl2	C3	H8	105.101
C3	C5	C6	110.765	C3	C5	H11	109.396
C3	C5	H14	109.396	C4	C6	C5	110.765
C4	C6	H12	109.396	C4	C6	H13	109.396
C5	C3	H7	112.697	C5	C3	H8	112.697
C5	C6	H12	110.104	C5	C6	H13	110.104
C6	C4	H9	112.697	C6	C4	H10	112.697
C6	C5	H11	110.104	C6	C5	H14	110.104
H7	C3	H8	110.005	H9	C4	H10	110.005
H11	C5	H14	106.996	H12	C6	H13	106.996

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

using model chemistry: B3PW91/6-31G

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	Cl	-0.046
2	Cl	-0.046
3	C	-0.484
4	C	-0.484
5	C	-0.296
6	C	-0.296
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.224
11	H	0.190
12	H	0.190
13	H	0.190
14	H	0.190

<r²>	534.309
(<r²>)^1/2	23.115

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

using model chemistry: B3PW91/6-31G

States and conformations

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