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	hartrees
Energy at 0K	-1077.568736
Energy at 298.15K	-1077.577528
Nuclear repulsion energy	321.428074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3006	3001	0.00
2	A_g	2965	2959	0.00
3	A_g	1434	1432	0.00
4	A_g	1427	1424	0.00
5	A_g	1324	1321	0.00
6	A_g	1235	1232	0.00
7	A_g	1044	1042	0.00
8	A_g	985	983	0.00
9	A_g	694	692	0.00
10	A_g	319	318	0.00
11	A_g	212	211	0.00
12	A_u	3070	3065	23.28
13	A_u	3016	3011	21.05
14	A_u	1267	1264	0.85
15	A_u	1076	1074	1.08
16	A_u	871	869	0.55
17	A_u	720	719	3.28
18	A_u	103	103	0.88
19	A_u	54	54	5.33
20	B_g	3069	3063	0.00
21	B_g	2997	2991	0.00
22	B_g	1275	1272	0.00
23	B_g	1207	1205	0.00
24	B_g	1026	1024	0.00
25	B_g	756	755	0.00
26	B_g	139	138	0.00
27	B_u	3008	3002	43.98
28	B_u	2973	2967	17.83
29	B_u	1451	1448	5.85
30	B_u	1425	1423	0.91
31	B_u	1288	1285	55.26
32	B_u	1180	1178	15.65
33	B_u	993	992	25.51
34	B_u	676	675	85.77
35	B_u	397	396	20.81
36	B_u	101	101	4.77

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.401	-3.463	0.000
Cl2	0.401	3.463	0.000
C3	-0.541	1.872	0.000
C4	0.541	-1.872	0.000
C5	0.401	0.664	0.000
C6	-0.401	-0.664	0.000
H7	-1.175	1.904	0.900
H8	-1.175	1.904	-0.900
H9	1.175	-1.904	-0.900
H10	1.175	-1.904	0.900
H11	1.057	0.714	-0.889
H12	-1.057	-0.714	-0.889
H13	-1.057	-0.714	0.889
H14	1.057	0.714	0.889

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9722	5.3369	1.8486	4.2042	2.7989	5.4964	5.4964	2.3931	2.3931	4.5120	2.9632	2.9632	4.5120
Cl2	6.9722		1.8486	5.3369	2.7989	4.2042	2.3931	2.3931	5.4964	5.4964	2.9632	4.5120	4.5120	2.9632
C3	5.3369	1.8486		3.8972	1.5316	2.5400	1.1021	1.1021	4.2439	4.2439	2.1644	2.7825	2.7825	2.1644
C4	1.8486	5.3369	3.8972		2.5400	1.5316	4.2439	4.2439	1.1021	1.1021	2.7825	2.1644	2.1644	2.7825
C5	4.2042	2.7989	1.5316	2.5400		1.5513	2.1980	2.1980	2.8290	2.8290	1.1061	2.1938	2.1938	1.1061
C6	2.7989	4.2042	2.5400	1.5316	1.5513		2.8290	2.8290	2.1980	2.1980	2.1938	1.1061	1.1061	2.1938
H7	5.4964	2.3931	1.1021	4.2439	2.1980	2.8290		1.8008	4.8231	4.4743	3.0986	3.1728	2.6197	2.5294
H8	5.4964	2.3931	1.1021	4.2439	2.1980	2.8290	1.8008		4.4743	4.8231	2.5294	2.6197	3.1728	3.0986
H9	2.3931	5.4964	4.2439	1.1021	2.8290	2.1980	4.8231	4.4743		1.8008	2.6197	2.5294	3.0986	3.1728
H10	2.3931	5.4964	4.2439	1.1021	2.8290	2.1980	4.4743	4.8231	1.8008		3.1728	3.0986	2.5294	2.6197
H11	4.5120	2.9632	2.1644	2.7825	1.1061	2.1938	3.0986	2.5294	2.6197	3.1728		2.5499	3.1090	1.7789
H12	2.9632	4.5120	2.7825	2.1644	2.1938	1.1061	3.1728	2.6197	2.5294	3.0986	2.5499		1.7789	3.1090
H13	2.9632	4.5120	2.7825	2.1644	2.1938	1.1061	2.6197	3.1728	3.0986	2.5294	3.1090	1.7789		2.5499
H14	4.5120	2.9632	2.1644	2.7825	1.1061	2.1938	2.5294	3.0986	3.1728	2.6197	1.7789	3.1090	2.5499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.450	Cl1	C4	H9	105.591
Cl1	C4	H10	105.591	Cl2	C3	C5	111.450
Cl2	C3	H7	105.591	Cl2	C3	H8	105.591
C3	C5	C6	110.953	C3	C5	H11	109.219
C3	C5	H14	109.219	C4	C6	C5	110.953
C4	C6	H12	109.219	C4	C6	H13	109.219
C5	C3	H7	112.121	C5	C3	H8	112.121
C5	C6	H12	110.158	C5	C6	H13	110.158
C6	C4	H9	112.121	C6	C4	H10	112.121
C6	C5	H11	110.158	C6	C5	H14	110.158
H7	C3	H8	109.569	H9	C4	H10	109.569
H11	C5	H14	107.044	H12	C6	H13	107.044

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

using model chemistry: BLYP/aug-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	-0.068
2	Cl	-0.068
3	C	0.594
4	C	0.594
5	C	1.161
6	C	1.161
7	H	-0.348
8	H	-0.348
9	H	-0.348
10	H	-0.348
11	H	-0.495
12	H	-0.495
13	H	-0.495
14	H	-0.495

	x	y	z
x	11.151	1.190	0.000
y	1.190	17.585	0.000
z	0.000	0.000	10.015

<r²>	535.175
(<r²>)^1/2	23.134

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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