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	hartrees
Energy at 0K	-57.218955
Energy at 298.15K	-57.227826
Nuclear repulsion energy	124.841046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	2983	0.00
2	A_g	3007	2931	0.00
3	A_g	1520	1481	0.00
4	A_g	1498	1459	0.00
5	A_g	1393	1358	0.00
6	A_g	1297	1264	0.00
7	A_g	1085	1057	0.00
8	A_g	1021	995	0.00
9	A_g	694	676	0.00
10	A_g	319	311	0.00
11	A_g	208	202	0.00
12	A_u	3148	3067	49.48
13	A_u	3074	2995	32.91
14	A_u	1320	1286	2.23
15	A_u	1117	1088	2.18
16	A_u	906	883	0.57
17	A_u	759	740	5.75
18	A_u	97	94	1.61
19	A_u	52	51	7.15
20	B_g	3145	3065	0.00
21	B_g	3051	2973	0.00
22	B_g	1331	1297	0.00
23	B_g	1256	1224	0.00
24	B_g	1065	1038	0.00
25	B_g	791	770	0.00
26	B_g	137	133	0.00
27	B_u	3062	2983	58.00
28	B_u	3014	2937	33.08
29	B_u	1535	1496	10.62
30	B_u	1495	1457	2.45
31	B_u	1356	1322	69.16
32	B_u	1254	1222	17.72
33	B_u	1033	1007	25.24
34	B_u	672	655	90.06
35	B_u	393	383	25.21
36	B_u	96	94	6.95

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.429	-3.229	0.000
Cl2	-1.429	3.229	0.000
C3	-1.437	1.325	0.000
C4	1.437	-1.325	0.000
C5	0.000	0.780	0.000
C6	0.000	-0.780	0.000
H7	-1.995	1.048	0.898
H8	-1.995	1.048	-0.898
H9	1.995	-1.048	-0.898
H10	1.995	-1.048	0.898
H11	0.530	1.159	-0.884
H12	-0.530	-1.159	-0.884
H13	-0.530	-1.159	0.884
H14	0.530	1.159	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0619	5.3810	1.9036	4.2558	2.8355	5.5518	5.5518	2.4256	2.4256	4.5654	2.9841	2.9841	4.5654
Cl2	7.0619		1.9036	5.3810	2.8355	4.2558	2.4256	2.4256	5.5518	5.5518	2.9841	4.5654	4.5654	2.9841
C3	5.3810	1.9036		3.9099	1.5372	2.5489	1.0928	1.0928	4.2685	4.2685	2.1634	2.7884	2.7884	2.1634
C4	1.9036	5.3810	3.9099		2.5489	1.5372	4.2685	4.2685	1.0928	1.0928	2.7884	2.1634	2.1634	2.7884
C5	4.2558	2.8355	1.5372	2.5489		1.5596	2.2043	2.2043	2.8509	2.8509	1.0983	2.1958	2.1958	1.0983
C6	2.8355	4.2558	2.5489	1.5372	1.5596		2.8509	2.8509	2.2043	2.2043	2.1958	1.0983	1.0983	2.1958
H7	5.5518	2.4256	1.0928	4.2685	2.2043	2.8509		1.7951	4.8519	4.5076	3.0928	3.1922	2.6489	2.5283
H8	5.5518	2.4256	1.0928	4.2685	2.2043	2.8509	1.7951		4.5076	4.8519	2.5283	2.6489	3.1922	3.0928
H9	2.4256	5.5518	4.2685	1.0928	2.8509	2.2043	4.8519	4.5076		1.7951	2.6489	2.5283	3.0928	3.1922
H10	2.4256	5.5518	4.2685	1.0928	2.8509	2.2043	4.5076	4.8519	1.7951		3.1922	3.0928	2.5283	2.6489
H11	4.5654	2.9841	2.1634	2.7884	1.0983	2.1958	3.0928	2.5283	2.6489	3.1922		2.5493	3.1022	1.7676
H12	2.9841	4.5654	2.7884	2.1634	2.1958	1.0983	3.1922	2.6489	2.5283	3.0928	2.5493		1.7676	3.1022
H13	2.9841	4.5654	2.7884	2.1634	2.1958	1.0983	2.6489	3.1922	3.0928	2.5283	3.1022	1.7676		2.5493
H14	4.5654	2.9841	2.1634	2.7884	1.0983	2.1958	2.5283	3.0928	3.1922	2.6489	1.7676	3.1022	2.5493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.540	Cl1	C4	H9	104.838
Cl1	C4	H10	104.838	Cl2	C3	C5	110.540
Cl2	C3	H7	104.838	Cl2	C3	H8	104.838
C3	C5	C6	110.786	C3	C5	H11	109.206
C3	C5	H14	109.206	C4	C6	C5	110.786
C4	C6	H12	109.206	C4	C6	H13	109.206
C5	C3	H7	112.798	C5	C3	H8	112.798
C5	C6	H12	110.200	C5	C6	H13	110.200
C6	C4	H9	112.798	C6	C4	H10	112.798
C6	C5	H11	110.200	C6	C5	H14	110.200
H7	C3	H8	110.435	H9	C4	H10	110.435
H11	C5	H14	107.163	H12	C6	H13	107.163

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

using model chemistry: B3LYP/CEP-121G

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	-0.027
2	Cl	-0.027
3	C	-0.512
4	C	-0.512
5	C	-0.174
6	C	-0.174
7	H	0.201
8	H	0.201
9	H	0.201
10	H	0.201
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

	x	y	z
x	8.428	-1.806	0.000
y	-1.806	14.850	0.000
z	0.000	0.000	7.122

<r²>	278.951
(<r²>)^1/2	16.702

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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