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	hartrees
Energy at 0K	-1077.692577
Energy at 298.15K	-1077.701549
Nuclear repulsion energy	324.429055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3075	2983	0.00
2	A_g	3033	2942	0.00
3	A_g	1468	1424	0.00
4	A_g	1466	1422	0.00
5	A_g	1387	1345	0.00
6	A_g	1274	1236	0.00
7	A_g	1087	1054	0.00
8	A_g	1039	1008	0.00
9	A_g	746	723	0.00
10	A_g	329	319	0.00
11	A_g	221	214	0.00
12	A_u	3139	3045	29.35
13	A_u	3086	2993	20.56
14	A_u	1306	1267	1.04
15	A_u	1110	1077	1.23
16	A_u	894	867	0.58
17	A_u	754	731	4.33
18	A_u	106	102	1.12
19	A_u	56	54	4.66
20	B_g	3137	3043	0.00
21	B_g	3067	2975	0.00
22	B_g	1315	1276	0.00
23	B_g	1246	1208	0.00
24	B_g	1057	1025	0.00
25	B_g	781	757	0.00
26	B_g	149	145	0.00
27	B_u	3076	2984	44.28
28	B_u	3039	2948	21.34
29	B_u	1485	1440	4.64
30	B_u	1464	1420	1.05
31	B_u	1335	1295	51.56
32	B_u	1220	1184	20.03
33	B_u	1038	1007	17.73
34	B_u	723	701	80.18
35	B_u	414	402	16.62
36	B_u	100	97	4.30

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.425	-3.143	0.000
Cl2	-1.425	3.143	0.000
C3	-1.417	1.323	0.000
C4	1.417	-1.323	0.000
C5	0.000	0.768	0.000
C6	0.000	-0.768	0.000
H7	-1.979	1.016	0.894
H8	-1.979	1.016	-0.894
H9	1.979	-1.016	-0.894
H10	1.979	-1.016	0.894
H11	0.537	1.150	-0.885
H12	-0.537	-1.150	-0.885
H13	-0.537	-1.150	0.885
H14	0.537	1.150	0.885

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9018	5.2941	1.8196	4.1628	2.7694	5.4481	5.4481	2.3725	2.3725	4.4718	2.9339	2.9339	4.4718
Cl2	6.9018		1.8196	5.2941	2.7694	4.1628	2.3725	2.3725	5.4481	5.4481	2.9339	4.4718	4.4718	2.9339
C3	5.2941	1.8196		3.8783	1.5222	2.5267	1.0992	1.0992	4.2196	4.2196	2.1527	2.7702	2.7702	2.1527
C4	1.8196	5.2941	3.8783		2.5267	1.5222	4.2196	4.2196	1.0992	1.0992	2.7702	2.1527	2.1527	2.7702
C5	4.1628	2.7694	1.5222	2.5267		1.5367	2.1852	2.1852	2.8104	2.8104	1.1034	2.1795	2.1795	1.1034
C6	2.7694	4.1628	2.5267	1.5222	1.5367		2.8104	2.8104	2.1852	2.1852	2.1795	1.1034	1.1034	2.1795
H7	5.4481	2.3725	1.0992	4.2196	2.1852	2.8104		1.7875	4.7943	4.4486	3.0841	3.1516	2.6015	2.5194
H8	5.4481	2.3725	1.0992	4.2196	2.1852	2.8104	1.7875		4.4486	4.7943	2.5194	2.6015	3.1516	3.0841
H9	2.3725	5.4481	4.2196	1.0992	2.8104	2.1852	4.7943	4.4486		1.7875	2.6015	2.5194	3.0841	3.1516
H10	2.3725	5.4481	4.2196	1.0992	2.8104	2.1852	4.4486	4.7943	1.7875		3.1516	3.0841	2.5194	2.6015
H11	4.4718	2.9339	2.1527	2.7702	1.1034	2.1795	3.0841	2.5194	2.6015	3.1516		2.5377	3.0942	1.7704
H12	2.9339	4.4718	2.7702	2.1527	2.1795	1.1034	3.1516	2.6015	2.5194	3.0841	2.5377		1.7704	3.0942
H13	2.9339	4.4718	2.7702	2.1527	2.1795	1.1034	2.6015	3.1516	3.0841	2.5194	3.0942	1.7704		2.5377
H14	4.4718	2.9339	2.1527	2.7702	1.1034	2.1795	2.5194	3.0841	3.1516	2.6015	1.7704	3.0942	2.5377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.625	Cl1	C4	H9	106.106
Cl1	C4	H10	106.106	Cl2	C3	C5	111.625
Cl2	C3	H7	106.106	Cl2	C3	H8	106.106
C3	C5	C6	111.387	C3	C5	H11	109.109
C3	C5	H14	109.109	C4	C6	C5	111.387
C4	C6	H12	109.109	C4	C6	H13	109.109
C5	C3	H7	111.932	C5	C3	H8	111.932
C5	C6	H12	110.210	C5	C6	H13	110.210
C6	C4	H9	111.932	C6	C4	H10	111.932
C6	C5	H11	110.210	C6	C5	H14	110.210
H7	C3	H8	108.801	H9	C4	H10	108.801
H11	C5	H14	106.693	H12	C6	H13	106.693

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	Cl	-0.144
2	Cl	-0.144
3	C	-0.047
4	C	-0.047
5	C	-0.000
6	C	-0.000
7	H	0.067
8	H	0.067
9	H	0.067
10	H	0.067
11	H	0.028
12	H	0.028
13	H	0.028
14	H	0.028

	x	y	z
x	8.488	-1.692	0.000
y	-1.692	13.424	0.000
z	0.000	0.000	7.182

<r²>	524.750
(<r²>)^1/2	22.907

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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