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	hartrees
Energy at 0K	-1077.639036
Energy at 298.15K	-1077.648076
Nuclear repulsion energy	327.065439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	2965	0.00
2	A_g	3071	2923	0.00
3	A_g	1501	1429	0.00
4	A_g	1497	1425	0.00
5	A_g	1413	1344	0.00
6	A_g	1312	1248	0.00
7	A_g	1105	1052	0.00
8	A_g	1058	1007	0.00
9	A_g	780	742	0.00
10	A_g	332	316	0.00
11	A_g	226	215	0.00
12	A_u	3182	3029	20.24
13	A_u	3132	2981	17.57
14	A_u	1328	1264	2.15
15	A_u	1147	1091	2.04
16	A_u	910	866	0.83
17	A_u	750	714	4.54
18	A_u	101	96	1.32
19	A_u	59	56	5.47
20	B_g	3180	3027	0.00
21	B_g	3113	2963	0.00
22	B_g	1337	1273	0.00
23	B_g	1268	1207	0.00
24	B_g	1089	1036	0.00
25	B_g	785	747	0.00
26	B_g	151	144	0.00
27	B_u	3116	2966	42.77
28	B_u	3079	2930	19.60
29	B_u	1514	1441	9.93
30	B_u	1494	1422	1.80
31	B_u	1368	1302	72.98
32	B_u	1249	1189	8.46
33	B_u	1057	1006	19.63
34	B_u	755	719	80.18
35	B_u	424	403	14.73
36	B_u	102	97	5.26

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.431	-3.108	0.000
Cl2	-1.431	3.108	0.000
C3	-1.415	1.312	0.000
C4	1.415	-1.312	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	-1.967	0.996	0.887
H8	-1.967	0.996	-0.887
H9	1.967	-0.996	-0.887
H10	1.967	-0.996	0.887
H11	0.531	1.144	-0.880
H12	-0.531	-1.144	-0.880
H13	-0.531	-1.144	0.880
H14	0.531	1.144	0.880

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8438	5.2568	1.7968	4.1292	2.7457	5.4017	5.4017	2.3523	2.3523	4.4347	2.9123	2.9123	4.4347
Cl2	6.8438		1.7968	5.2568	2.7457	4.1292	2.3523	2.3523	5.4017	5.4017	2.9123	4.4347	4.4347	2.9123
C3	5.2568	1.7968		3.8586	1.5168	2.5128	1.0910	1.0910	4.1890	4.1890	2.1420	2.7542	2.7542	2.1420
C4	1.7968	5.2568	3.8586		2.5128	1.5168	4.1890	4.1890	1.0910	1.0910	2.7542	2.1420	2.1420	2.7542
C5	4.1292	2.7457	1.5168	2.5128		1.5300	2.1697	2.1697	2.7850	2.7850	1.0952	2.1680	2.1680	1.0952
C6	2.7457	4.1292	2.5128	1.5168	1.5300		2.7850	2.7850	2.1697	2.1697	2.1680	1.0952	1.0952	2.1680
H7	5.4017	2.3523	1.0910	4.1890	2.1697	2.7850		1.7735	4.7526	4.4093	3.0627	3.1246	2.5773	2.5020
H8	5.4017	2.3523	1.0910	4.1890	2.1697	2.7850	1.7735		4.4093	4.7526	2.5020	2.5773	3.1246	3.0627
H9	2.3523	5.4017	4.1890	1.0910	2.7850	2.1697	4.7526	4.4093		1.7735	2.5773	2.5020	3.0627	3.1246
H10	2.3523	5.4017	4.1890	1.0910	2.7850	2.1697	4.4093	4.7526	1.7735		3.1246	3.0627	2.5020	2.5773
H11	4.4347	2.9123	2.1420	2.7542	1.0952	2.1680	3.0627	2.5020	2.5773	3.1246		2.5226	3.0755	1.7593
H12	2.9123	4.4347	2.7542	2.1420	2.1680	1.0952	3.1246	2.5773	2.5020	3.0627	2.5226		1.7593	3.0755
H13	2.9123	4.4347	2.7542	2.1420	2.1680	1.0952	2.5773	3.1246	3.0627	2.5020	3.0755	1.7593		2.5226
H14	4.4347	2.9123	2.1420	2.7542	1.0952	2.1680	2.5020	3.0627	3.1246	2.5773	1.7593	3.0755	2.5226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.637	Cl1	C4	H9	106.523
Cl1	C4	H10	106.523	Cl2	C3	C5	111.637
Cl2	C3	H7	106.523	Cl2	C3	H8	106.523
C3	C5	C6	111.120	C3	C5	H11	109.118
C3	C5	H14	109.118	C4	C6	C5	111.120
C4	C6	H12	109.118	C4	C6	H13	109.118
C5	C3	H7	111.571	C5	C3	H8	111.571
C5	C6	H12	110.252	C5	C6	H13	110.252
C6	C4	H9	111.571	C6	C4	H10	111.571
C6	C5	H11	110.252	C6	C5	H14	110.252
H7	C3	H8	108.749	H9	C4	H10	108.749
H11	C5	H14	106.875	H12	C6	H13	106.875

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

using model chemistry: mPW1PW91/6-31+G**

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	0.059
2	Cl	0.059
3	C	-0.613
4	C	-0.613
5	C	-0.250
6	C	-0.250
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.187
12	H	0.187
13	H	0.187
14	H	0.187

<r²>	517.464
(<r²>)^1/2	22.748

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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