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	hartrees
Energy at 0K	-1077.519513
Energy at 298.15K	-1077.528344
Nuclear repulsion energy	322.333108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3002	2986	0.00
2	A_g	2959	2943	0.00
3	A_g	1454	1446	0.00
4	A_g	1449	1441	0.00
5	A_g	1338	1331	0.00
6	A_g	1255	1248	0.00
7	A_g	1040	1035	0.00
8	A_g	983	978	0.00
9	A_g	708	704	0.00
10	A_g	317	316	0.00
11	A_g	212	211	0.00
12	A_u	3062	3045	29.85
13	A_u	3010	2993	18.18
14	A_u	1281	1273	1.22
15	A_u	1088	1082	1.12
16	A_u	876	871	0.63
17	A_u	733	728	3.72
18	A_u	113	113	1.02
19	A_u	58	57	5.05
20	B_g	3060	3043	0.00
21	B_g	2991	2974	0.00
22	B_g	1290	1283	0.00
23	B_g	1223	1216	0.00
24	B_g	1037	1031	0.00
25	B_g	763	758	0.00
26	B_g	146	145	0.00
27	B_u	3004	2988	41.85
28	B_u	2968	2951	17.92
29	B_u	1474	1466	2.74
30	B_u	1446	1438	0.17
31	B_u	1307	1300	52.99
32	B_u	1202	1196	25.80
33	B_u	988	982	24.13
34	B_u	689	685	81.28
35	B_u	397	395	19.37
36	B_u	99	99	4.47

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.402	-3.453	0.000
Cl2	0.402	3.453	0.000
C3	-0.536	1.876	0.000
C4	0.536	-1.876	0.000
C5	0.402	0.663	0.000
C6	-0.402	-0.663	0.000
H7	-1.172	1.904	0.895
H8	-1.172	1.904	-0.895
H9	1.172	-1.904	-0.895
H10	1.172	-1.904	0.895
H11	1.057	0.711	-0.886
H12	-1.057	-0.711	-0.886
H13	-1.057	-0.711	0.886
H14	1.057	0.711	0.886

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9528	5.3305	1.8350	4.1941	2.7898	5.4856	5.4856	2.3829	2.3829	4.5003	2.9552	2.9552	4.5003
Cl2	6.9528		1.8350	5.3305	2.7898	4.1941	2.3829	2.3829	5.4856	5.4856	2.9552	4.5003	4.5003	2.9552
C3	5.3305	1.8350		3.9015	1.5328	2.5425	1.0983	1.0983	4.2432	4.2432	2.1631	2.7834	2.7834	2.1631
C4	1.8350	5.3305	3.9015		2.5425	1.5328	4.2432	4.2432	1.0983	1.0983	2.7834	2.1631	2.1631	2.7834
C5	4.1941	2.7898	1.5328	2.5425		1.5511	2.1951	2.1951	2.8257	2.8257	1.1028	2.1914	2.1914	1.1028
C6	2.7898	4.1941	2.5425	1.5328	1.5511		2.8257	2.8257	2.1951	2.1951	2.1914	1.1028	1.1028	2.1914
H7	5.4856	2.3829	1.0983	4.2432	2.1951	2.8257		1.7892	4.8166	4.4720	3.0926	3.1656	2.6175	2.5287
H8	5.4856	2.3829	1.0983	4.2432	2.1951	2.8257	1.7892		4.4720	4.8166	2.5287	2.6175	3.1656	3.0926
H9	2.3829	5.4856	4.2432	1.0983	2.8257	2.1951	4.8166	4.4720		1.7892	2.6175	2.5287	3.0926	3.1656
H10	2.3829	5.4856	4.2432	1.0983	2.8257	2.1951	4.4720	4.8166	1.7892		3.1656	3.0926	2.5287	2.6175
H11	4.5003	2.9552	2.1631	2.7834	1.1028	2.1914	3.0926	2.5287	2.6175	3.1656		2.5481	3.1034	1.7716
H12	2.9552	4.5003	2.7834	2.1631	2.1914	1.1028	3.1656	2.6175	2.5287	3.0926	2.5481		1.7716	3.1034
H13	2.9552	4.5003	2.7834	2.1631	2.1914	1.1028	2.6175	3.1656	3.0926	2.5287	3.1034	1.7716		2.5481
H14	4.5003	2.9552	2.1631	2.7834	1.1028	2.1914	2.5287	3.0926	3.1656	2.6175	1.7716	3.1034	2.5481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.550	Cl1	C4	H9	105.904
Cl1	C4	H10	105.904	Cl2	C3	C5	111.550
Cl2	C3	H7	105.904	Cl2	C3	H8	105.904
C3	C5	C6	111.059	C3	C5	H11	109.223
C3	C5	H14	109.223	C4	C6	C5	111.059
C4	C6	H12	109.223	C4	C6	H13	109.223
C5	C3	H7	112.021	C5	C3	H8	112.021
C5	C6	H12	110.179	C5	C6	H13	110.179
C6	C4	H9	112.021	C6	C4	H10	112.021
C6	C5	H11	110.179	C6	C5	H14	110.179
H7	C3	H8	109.079	H9	C4	H10	109.079
H11	C5	H14	106.876	H12	C6	H13	106.876

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.194
2	Cl	-0.194
3	C	-0.153
4	C	-0.153
5	C	-0.138
6	C	-0.138
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.106
12	H	0.106
13	H	0.106
14	H	0.106

	x	y	z
x	8.848	1.266	0.000
y	1.266	14.876	0.000
z	0.000	0.000	8.006

<r²>	531.831
(<r²>)^1/2	23.061

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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