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	hartrees
Energy at 0K	-1077.104615
Energy at 298.15K	-1077.113524
Nuclear repulsion energy	324.815340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3013	2982	0.00
2	A_g	2970	2939	0.00
3	A_g	1455	1440	0.00
4	A_g	1453	1438	0.00
5	A_g	1352	1338	0.00
6	A_g	1274	1261	0.00
7	A_g	1068	1057	0.00
8	A_g	1015	1004	0.00
9	A_g	734	726	0.00
10	A_g	321	318	0.00
11	A_g	216	214	0.00
12	A_u	3074	3042	37.21
13	A_u	3022	2991	18.57
14	A_u	1296	1282	3.22
15	A_u	1115	1104	4.08
16	A_u	885	876	1.83
17	A_u	733	725	6.38
18	A_u	111	110	0.95
19	A_u	60	60	5.18
20	B_g	3071	3039	0.00
21	B_g	3003	2971	0.00
22	B_g	1303	1290	0.00
23	B_g	1236	1223	0.00
24	B_g	1056	1045	0.00
25	B_g	765	757	0.00
26	B_g	151	149	0.00
27	B_u	3014	2983	55.59
28	B_u	2978	2947	20.38
29	B_u	1473	1458	10.00
30	B_u	1449	1434	0.83
31	B_u	1322	1309	74.18
32	B_u	1213	1200	7.64
33	B_u	1020	1009	24.54
34	B_u	713	705	83.21
35	B_u	406	402	16.62
36	B_u	100	99	4.99

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.423	0.000
Cl2	0.398	3.423	0.000
C3	-0.531	1.863	0.000
C4	0.531	-1.863	0.000
C5	0.398	0.658	0.000
C6	-0.398	-0.658	0.000
H7	-1.169	1.886	0.893
H8	-1.169	1.886	-0.893
H9	1.169	-1.886	-0.893
H10	1.169	-1.886	0.893
H11	1.055	0.707	-0.885
H12	-1.055	-0.707	-0.885
H13	-1.055	-0.707	0.885
H14	1.055	0.707	0.885

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8915	5.2870	1.8157	4.1576	2.7647	5.4382	5.4382	2.3702	2.3702	4.4666	2.9309	2.9309	4.4666
Cl2	6.8915		1.8157	5.2870	2.7647	4.1576	2.3702	2.3702	5.4382	5.4382	2.9309	4.4666	4.4666	2.9309
C3	5.2870	1.8157		3.8737	1.5215	2.5241	1.0986	1.0986	4.2120	4.2120	2.1528	2.7680	2.7680	2.1528
C4	1.8157	5.2870	3.8737		2.5241	1.5215	4.2120	4.2120	1.0986	1.0986	2.7680	2.1528	2.1528	2.7680
C5	4.1576	2.7647	1.5215	2.5241		1.5383	2.1828	2.1828	2.8043	2.8043	1.1033	2.1816	2.1816	1.1033
C6	2.7647	4.1576	2.5241	1.5215	1.5383		2.8043	2.8043	2.1828	2.1828	2.1816	1.1033	1.1033	2.1816
H7	5.4382	2.3702	1.0986	4.2120	2.1828	2.8043		1.7870	4.7844	4.4382	3.0827	3.1463	2.5954	2.5179
H8	5.4382	2.3702	1.0986	4.2120	2.1828	2.8043	1.7870		4.4382	4.7844	2.5179	2.5954	3.1463	3.0827
H9	2.3702	5.4382	4.2120	1.0986	2.8043	2.1828	4.7844	4.4382		1.7870	2.5954	2.5179	3.0827	3.1463
H10	2.3702	5.4382	4.2120	1.0986	2.8043	2.1828	4.4382	4.7844	1.7870		3.1463	3.0827	2.5179	2.5954
H11	4.4666	2.9309	2.1528	2.7680	1.1033	2.1816	3.0827	2.5179	2.5954	3.1463		2.5404	3.0963	1.7701
H12	2.9309	4.4666	2.7680	2.1528	2.1816	1.1033	3.1463	2.5954	2.5179	3.0827	2.5404		1.7701	3.0963
H13	2.9309	4.4666	2.7680	2.1528	2.1816	1.1033	2.5954	3.1463	3.0827	2.5179	3.0963	1.7701		2.5404
H14	4.4666	2.9309	2.1528	2.7680	1.1033	2.1816	2.5179	3.0827	3.1463	2.5954	1.7701	3.0963	2.5404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.581	Cl1	C4	H9	106.224
Cl1	C4	H10	106.224	Cl2	C3	C5	111.581
Cl2	C3	H7	106.224	Cl2	C3	H8	106.224
C3	C5	C6	111.162	C3	C5	H11	109.172
C3	C5	H14	109.172	C4	C6	C5	111.162
C4	C6	H12	109.172	C4	C6	H13	109.172
C5	C3	H7	111.827	C5	C3	H8	111.827
C5	C6	H12	110.270	C5	C6	H13	110.270
C6	C4	H9	111.827	C6	C4	H10	111.827
C6	C5	H11	110.270	C6	C5	H14	110.270
H7	C3	H8	108.844	H9	C4	H10	108.844
H11	C5	H14	106.681	H12	C6	H13	106.681

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

using model chemistry: PBEPBE/6-311G*

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	-0.080
2	Cl	-0.080
3	C	-0.511
4	C	-0.511
5	C	-0.423
6	C	-0.423
7	H	0.268
8	H	0.268
9	H	0.268
10	H	0.268
11	H	0.239
12	H	0.239
13	H	0.239
14	H	0.239

	x	y	z
x	8.670	1.564	0.000
y	1.564	14.814	0.000
z	0.000	0.000	7.322

<r²>	524.301
(<r²>)^1/2	22.898

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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