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	hartrees
Energy at 0K	-1077.061267
Energy at 298.15K	-1077.070163
Nuclear repulsion energy	324.168489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3007	2989	0.00
2	A_g	2971	2954	0.00
3	A_g	1417	1409	0.00
4	A_g	1415	1407	0.00
5	A_g	1331	1323	0.00
6	A_g	1228	1221	0.00
7	A_g	1068	1062	0.00
8	A_g	1020	1015	0.00
9	A_g	739	735	0.00
10	A_g	321	319	0.00
11	A_g	218	216	0.00
12	A_u	3074	3056	27.47
13	A_u	3029	3011	14.97
14	A_u	1262	1255	1.15
15	A_u	1074	1068	1.41
16	A_u	865	860	0.68
17	A_u	736	731	5.41
18	A_u	113	113	0.96
19	A_u	59	59	4.32
20	B_g	3071	3053	0.00
21	B_g	3010	2993	0.00
22	B_g	1268	1261	0.00
23	B_g	1206	1199	0.00
24	B_g	1022	1016	0.00
25	B_g	759	755	0.00
26	B_g	151	150	0.00
27	B_u	3008	2990	44.22
28	B_u	2978	2961	18.24
29	B_u	1433	1424	5.22
30	B_u	1414	1406	1.28
31	B_u	1284	1276	53.73
32	B_u	1172	1165	13.25
33	B_u	1025	1019	20.99
34	B_u	716	712	75.15
35	B_u	406	403	16.13
36	B_u	101	100	4.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.428	0.000
Cl2	0.398	3.428	0.000
C3	-0.531	1.866	0.000
C4	0.531	-1.866	0.000
C5	0.398	0.658	0.000
C6	-0.398	-0.658	0.000
H7	-1.176	1.890	0.900
H8	-1.176	1.890	-0.900
H9	1.176	-1.890	-0.900
H10	1.176	-1.890	0.900
H11	1.059	0.708	-0.891
H12	-1.059	-0.708	-0.891
H13	-1.059	-0.708	0.891
H14	1.059	0.708	0.891

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9014	5.2957	1.8166	4.1629	2.7692	5.4491	5.4491	2.3772	2.3772	4.4744	2.9374	2.9374	4.4744
Cl2	6.9014		1.8166	5.2957	2.7692	4.1629	2.3772	2.3772	5.4491	5.4491	2.9374	4.4744	4.4744	2.9374
C3	5.2957	1.8166		3.8809	1.5236	2.5284	1.1075	1.1075	4.2230	4.2230	2.1597	2.7750	2.7750	2.1597
C4	1.8166	5.2957	3.8809		2.5284	1.5236	4.2230	4.2230	1.1075	1.1075	2.7750	2.1597	2.1597	2.7750
C5	4.1629	2.7692	1.5236	2.5284		1.5385	2.1915	2.1915	2.8125	2.8125	1.1110	2.1872	2.1872	1.1110
C6	2.7692	4.1629	2.5284	1.5236	1.5385		2.8125	2.8125	2.1915	2.1915	2.1872	1.1110	1.1110	2.1872
H7	5.4491	2.3772	1.1075	4.2230	2.1915	2.8125		1.7997	4.8020	4.4520	3.0985	3.1577	2.6006	2.5285
H8	5.4491	2.3772	1.1075	4.2230	2.1915	2.8125	1.7997		4.4520	4.8020	2.5285	2.6006	3.1577	3.0985
H9	2.3772	5.4491	4.2230	1.1075	2.8125	2.1915	4.8020	4.4520		1.7997	2.6006	2.5285	3.0985	3.1577
H10	2.3772	5.4491	4.2230	1.1075	2.8125	2.1915	4.4520	4.8020	1.7997		3.1577	3.0985	2.5285	2.6006
H11	4.4744	2.9374	2.1597	2.7750	1.1110	2.1872	3.0985	2.5285	2.6006	3.1577		2.5479	3.1095	1.7825
H12	2.9374	4.4744	2.7750	2.1597	2.1872	1.1110	3.1577	2.6006	2.5285	3.0985	2.5479		1.7825	3.1095
H13	2.9374	4.4744	2.7750	2.1597	2.1872	1.1110	2.6006	3.1577	3.0985	2.5285	3.1095	1.7825		2.5479
H14	4.4744	2.9374	2.1597	2.7750	1.1110	2.1872	2.5285	3.0985	3.1577	2.6006	1.7825	3.1095	2.5479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.705	Cl1	C4	H9	106.229
Cl1	C4	H10	106.229	Cl2	C3	C5	111.705
Cl2	C3	H7	106.229	Cl2	C3	H8	106.229
C3	C5	C6	111.319	C3	C5	H11	109.121
C3	C5	H14	109.121	C4	C6	C5	111.319
C4	C6	H12	109.121	C4	C6	H13	109.121
C5	C3	H7	111.834	C5	C3	H8	111.834
C5	C6	H12	110.238	C5	C6	H13	110.238
C6	C4	H9	111.834	C6	C4	H10	111.834
C6	C5	H11	110.238	C6	C5	H14	110.238
H7	C3	H8	108.688	H9	C4	H10	108.688
H11	C5	H14	106.682	H12	C6	H13	106.682

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

using model chemistry: PBEPBE/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	-0.127
2	Cl	-0.127
3	C	-0.091
4	C	-0.091
5	C	-0.029
6	C	-0.029
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.043
12	H	0.043
13	H	0.043
14	H	0.043

	x	y	z
x	8.493	1.332	0.000
y	1.332	14.111	0.000
z	0.000	0.000	7.338

<r²>	524.750
(<r²>)^1/2	22.907

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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