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	hartrees
Energy at 0K	-1077.487831
Energy at 298.15K	-1077.496845
Nuclear repulsion energy	326.321959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	2970	0.00
2	A_g	3061	2929	0.00
3	A_g	1515	1450	0.00
4	A_g	1512	1447	0.00
5	A_g	1415	1354	0.00
6	A_g	1316	1259	0.00
7	A_g	1099	1051	0.00
8	A_g	1052	1006	0.00
9	A_g	772	739	0.00
10	A_g	331	316	0.00
11	A_g	224	214	0.00
12	A_u	3168	3031	29.29
13	A_u	3120	2985	17.08
14	A_u	1334	1276	2.04
15	A_u	1151	1101	1.85
16	A_u	912	873	1.08
17	A_u	752	720	5.58
18	A_u	105	100	1.49
19	A_u	60	58	5.16
20	B_g	3166	3029	0.00
21	B_g	3101	2966	0.00
22	B_g	1343	1285	0.00
23	B_g	1275	1220	0.00
24	B_g	1093	1045	0.00
25	B_g	787	753	0.00
26	B_g	152	146	0.00
27	B_u	3105	2971	45.44
28	B_u	3069	2936	18.25
29	B_u	1530	1464	7.58
30	B_u	1509	1444	1.10
31	B_u	1373	1313	69.07
32	B_u	1254	1200	9.47
33	B_u	1049	1004	19.86
34	B_u	749	716	80.08
35	B_u	421	402	15.80
36	B_u	102	98	5.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.435	-3.115	0.000
Cl2	-1.435	3.115	0.000
C3	-1.418	1.314	0.000
C4	1.418	-1.314	0.000
C5	0.000	0.767	0.000
C6	0.000	-0.767	0.000
H7	-1.971	0.997	0.888
H8	-1.971	0.997	-0.888
H9	1.971	-0.997	-0.888
H10	1.971	-0.997	0.888
H11	0.531	1.146	-0.881
H12	-0.531	-1.146	-0.881
H13	-0.531	-1.146	0.881
H14	0.531	1.146	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8594	5.2682	1.8017	4.1386	2.7520	5.4132	5.4132	2.3585	2.3585	4.4443	2.9190	2.9190	4.4443
Cl2	6.8594		1.8017	5.2682	2.7520	4.1386	2.3585	2.3585	5.4132	5.4132	2.9190	4.4443	4.4443	2.9190
C3	5.2682	1.8017		3.8663	1.5201	2.5178	1.0930	1.0930	4.1975	4.1975	2.1463	2.7593	2.7593	2.1463
C4	1.8017	5.2682	3.8663		2.5178	1.5201	4.1975	4.1975	1.0930	1.0930	2.7593	2.1463	2.1463	2.7593
C5	4.1386	2.7520	1.5201	2.5178		1.5335	2.1744	2.1744	2.7904	2.7904	1.0970	2.1722	2.1722	1.0970
C6	2.7520	4.1386	2.5178	1.5201	1.5335		2.7904	2.7904	2.1744	2.1744	2.1722	1.0970	1.0970	2.1722
H7	5.4132	2.3585	1.0930	4.1975	2.1744	2.7904		1.7761	4.7621	4.4185	3.0689	3.1302	2.5821	2.5073
H8	5.4132	2.3585	1.0930	4.1975	2.1744	2.7904	1.7761		4.4185	4.7621	2.5073	2.5821	3.1302	3.0689
H9	2.3585	5.4132	4.1975	1.0930	2.7904	2.1744	4.7621	4.4185		1.7761	2.5821	2.5073	3.0689	3.1302
H10	2.3585	5.4132	4.1975	1.0930	2.7904	2.1744	4.4185	4.7621	1.7761		3.1302	3.0689	2.5073	2.5821
H11	4.4443	2.9190	2.1463	2.7593	1.0970	2.1722	3.0689	2.5073	2.5821	3.1302		2.5267	3.0809	1.7630
H12	2.9190	4.4443	2.7593	2.1463	2.1722	1.0970	3.1302	2.5821	2.5073	3.0689	2.5267		1.7630	3.0809
H13	2.9190	4.4443	2.7593	2.1463	2.1722	1.0970	2.5821	3.1302	3.0689	2.5073	3.0809	1.7630		2.5267
H14	4.4443	2.9190	2.1463	2.7593	1.0970	2.1722	2.5073	3.0689	3.1302	2.5821	1.7630	3.0809	2.5267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.606	Cl1	C4	H9	106.549
Cl1	C4	H10	106.549	Cl2	C3	C5	111.606
Cl2	C3	H7	106.549	Cl2	C3	H8	106.549
C3	C5	C6	111.084	C3	C5	H11	109.126
C3	C5	H14	109.126	C4	C6	C5	111.084
C4	C6	H12	109.126	C4	C6	H13	109.126
C5	C3	H7	111.593	C5	C3	H8	111.593
C5	C6	H12	110.232	C5	C6	H13	110.232
C6	C4	H9	111.593	C6	C4	H10	111.593
C6	C5	H11	110.232	C6	C5	H14	110.232
H7	C3	H8	108.684	H9	C4	H10	108.684
H11	C5	H14	106.939	H12	C6	H13	106.939

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	Cl	-0.072	-0.165
2	Cl	-0.072	-0.163
3	C	-0.428	-0.280
4	C	-0.428	-0.273
5	C	-0.316	0.136
6	C	-0.316	0.138
7	H	0.219	0.148
8	H	0.219	0.148
9	H	0.219	0.147
10	H	0.219	0.147
11	H	0.189	0.005
12	H	0.189	0.005
13	H	0.189	0.005
14	H	0.189	0.005

<r²>	519.108
(<r²>)^1/2	22.784

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

using model chemistry: B3PW91/6-31G*

States and conformations

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