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	hartrees
Energy at 0K	-1077.708075
Energy at 298.15K	-1077.717126
Nuclear repulsion energy	327.459088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2967	0.00
2	A_g	3063	2923	0.00
3	A_g	1508	1439	0.00
4	A_g	1505	1436	0.00
5	A_g	1419	1354	0.00
6	A_g	1323	1262	0.00
7	A_g	1108	1057	0.00
8	A_g	1059	1011	0.00
9	A_g	777	741	0.00
10	A_g	332	317	0.00
11	A_g	225	214	0.00
12	A_u	3172	3027	35.06
13	A_u	3117	2975	19.89
14	A_u	1343	1282	3.16
15	A_u	1159	1106	3.78
16	A_u	915	873	1.62
17	A_u	751	717	6.14
18	A_u	103	98	1.17
19	A_u	59	56	5.35
20	B_g	3169	3025	0.00
21	B_g	3097	2956	0.00
22	B_g	1353	1291	0.00
23	B_g	1280	1222	0.00
24	B_g	1097	1047	0.00
25	B_g	787	751	0.00
26	B_g	152	145	0.00
27	B_u	3110	2968	55.12
28	B_u	3070	2930	21.22
29	B_u	1524	1455	10.81
30	B_u	1501	1433	1.23
31	B_u	1377	1314	74.27
32	B_u	1260	1202	8.73
33	B_u	1059	1011	18.69
34	B_u	752	718	84.59
35	B_u	423	404	14.15
36	B_u	101	97	5.25

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.420	-3.108	0.000
Cl2	-1.420	3.108	0.000
C3	-1.411	1.311	0.000
C4	1.411	-1.311	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	-1.964	1.002	0.885
H8	-1.964	1.002	-0.885
H9	1.964	-1.002	-0.885
H10	1.964	-1.002	0.885
H11	0.532	1.143	-0.878
H12	-0.532	-1.143	-0.878
H13	-0.532	-1.143	0.878
H14	0.532	1.143	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8343	5.2484	1.7969	4.1242	2.7408	5.3969	5.3969	2.3491	2.3491	4.4311	2.9051	2.9051	4.4311
Cl2	6.8343		1.7969	5.2484	2.7408	4.1242	2.3491	2.3491	5.3969	5.3969	2.9051	4.4311	4.4311	2.9051
C3	5.2484	1.7969		3.8525	1.5134	2.5094	1.0890	1.0890	4.1864	4.1864	2.1383	2.7511	2.7511	2.1383
C4	1.7969	5.2484	3.8525		2.5094	1.5134	4.1864	4.1864	1.0890	1.0890	2.7511	2.1383	2.1383	2.7511
C5	4.1242	2.7408	1.5134	2.5094		1.5277	2.1677	2.1677	2.7856	2.7856	1.0940	2.1656	2.1656	1.0940
C6	2.7408	4.1242	2.5094	1.5134	1.5277		2.7856	2.7856	2.1677	2.1677	2.1656	1.0940	1.0940	2.1656
H7	5.3969	2.3491	1.0890	4.1864	2.1677	2.7856		1.7707	4.7521	4.4099	3.0591	3.1242	2.5794	2.5001
H8	5.3969	2.3491	1.0890	4.1864	2.1677	2.7856	1.7707		4.4099	4.7521	2.5001	2.5794	3.1242	3.0591
H9	2.3491	5.3969	4.1864	1.0890	2.7856	2.1677	4.7521	4.4099		1.7707	2.5794	2.5001	3.0591	3.1242
H10	2.3491	5.3969	4.1864	1.0890	2.7856	2.1677	4.4099	4.7521	1.7707		3.1242	3.0591	2.5001	2.5794
H11	4.4311	2.9051	2.1383	2.7511	1.0940	2.1656	3.0591	2.5001	2.5794	3.1242		2.5218	3.0724	1.7550
H12	2.9051	4.4311	2.7511	2.1383	2.1656	1.0940	3.1242	2.5794	2.5001	3.0591	2.5218		1.7550	3.0724
H13	2.9051	4.4311	2.7511	2.1383	2.1656	1.0940	2.5794	3.1242	3.0591	2.5001	3.0724	1.7550		2.5218
H14	4.4311	2.9051	2.1383	2.7511	1.0940	2.1656	2.5001	3.0591	3.1242	2.5794	1.7550	3.0724	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.492	Cl1	C4	H9	106.375
Cl1	C4	H10	106.375	Cl2	C3	C5	111.492
Cl2	C3	H7	106.375	Cl2	C3	H8	106.375
C3	C5	C6	111.214	C3	C5	H11	109.127
C3	C5	H14	109.127	C4	C6	C5	111.214
C4	C6	H12	109.127	C4	C6	H13	109.127
C5	C3	H7	111.766	C5	C3	H8	111.766
C5	C6	H12	110.294	C5	C6	H13	110.294
C6	C4	H9	111.766	C6	C4	H10	111.766
C6	C5	H11	110.294	C6	C5	H14	110.294
H7	C3	H8	108.770	H9	C4	H10	108.770
H11	C5	H14	106.667	H12	C6	H13	106.667

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

using model chemistry: mPW1PW91/6-311G*

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	-0.088
2	Cl	-0.088
3	C	-0.512
4	C	-0.512
5	C	-0.445
6	C	-0.445
7	H	0.275
8	H	0.275
9	H	0.275
10	H	0.275
11	H	0.248
12	H	0.248
13	H	0.248
14	H	0.248

<r²>	516.353
(<r²>)^1/2	22.723

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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