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	hartrees
Energy at 0K	-1075.169643
Energy at 298.15K	-1075.178967
Nuclear repulsion energy	326.529988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	2955	0.00
2	A_g	3185	2900	0.00
3	A_g	1598	1455	0.00
4	A_g	1593	1451	0.00
5	A_g	1527	1391	0.00
6	A_g	1396	1271	0.00
7	A_g	1158	1055	0.00
8	A_g	1106	1007	0.00
9	A_g	799	728	0.00
10	A_g	355	323	0.00
11	A_g	237	216	0.00
12	A_u	3313	3017	26.01
13	A_u	3239	2949	32.87
14	A_u	1416	1289	0.64
15	A_u	1211	1102	0.64
16	A_u	963	877	0.30
17	A_u	788	718	2.51
18	A_u	112	102	1.33
19	A_u	63	58	6.62
20	B_g	3311	3015	0.00
21	B_g	3217	2930	0.00
22	B_g	1425	1297	0.00
23	B_g	1352	1231	0.00
24	B_g	1159	1056	0.00
25	B_g	830	756	0.00
26	B_g	160	146	0.00
27	B_u	3246	2956	52.06
28	B_u	3189	2904	27.63
29	B_u	1609	1466	6.93
30	B_u	1592	1450	2.45
31	B_u	1464	1333	69.61
32	B_u	1325	1207	20.59
33	B_u	1104	1005	13.73
34	B_u	773	704	120.31
35	B_u	447	407	18.78
36	B_u	111	101	5.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.420	-3.120	0.000
Cl2	-1.420	3.120	0.000
C3	-1.417	1.314	0.000
C4	1.417	-1.314	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	-1.968	1.014	0.886
H8	-1.968	1.014	-0.886
H9	1.968	-1.014	-0.886
H10	1.968	-1.014	0.886
H11	0.526	1.143	-0.878
H12	-0.526	-1.143	-0.878
H13	-0.526	-1.143	0.878
H14	0.526	1.143	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8568	5.2646	1.8065	4.1381	2.7493	5.4180	5.4180	2.3497	2.3497	4.4436	2.9103	2.9103	4.4436
Cl2	6.8568		1.8065	5.2646	2.7493	4.1381	2.3497	2.3497	5.4180	5.4180	2.9103	4.4436	4.4436	2.9103
C3	5.2646	1.8065		3.8655	1.5195	2.5173	1.0848	1.0848	4.2027	4.2027	2.1397	2.7569	2.7569	2.1397
C4	1.8065	5.2646	3.8655		2.5173	1.5195	4.2027	4.2027	1.0848	1.0848	2.7569	2.1397	2.1397	2.7569
C5	4.1381	2.7493	1.5195	2.5173		1.5327	2.1719	2.1719	2.7974	2.7974	1.0905	2.1663	2.1663	1.0905
C6	2.7493	4.1381	2.5173	1.5195	1.5327		2.7974	2.7974	2.1719	2.1719	2.1663	1.0905	1.0905	2.1663
H7	5.4180	2.3497	1.0848	4.2027	2.1719	2.7974		1.7711	4.7682	4.4271	3.0571	3.1366	2.5942	2.4974
H8	5.4180	2.3497	1.0848	4.2027	2.1719	2.7974	1.7711		4.4271	4.7682	2.4974	2.5942	3.1366	3.0571
H9	2.3497	5.4180	4.2027	1.0848	2.7974	2.1719	4.7682	4.4271		1.7711	2.5942	2.4974	3.0571	3.1366
H10	2.3497	5.4180	4.2027	1.0848	2.7974	2.1719	4.4271	4.7682	1.7711		3.1366	3.0571	2.4974	2.5942
H11	4.4436	2.9103	2.1397	2.7569	1.0905	2.1663	3.0571	2.4974	2.5942	3.1366		2.5168	3.0684	1.7552
H12	2.9103	4.4436	2.7569	2.1397	2.1663	1.0905	3.1366	2.5942	2.4974	3.0571	2.5168		1.7552	3.0684
H13	2.9103	4.4436	2.7569	2.1397	2.1663	1.0905	2.5942	3.1366	3.0571	2.4974	3.0684	1.7552		2.5168
H14	4.4436	2.9103	2.1397	2.7569	1.0905	2.1663	2.4974	3.0571	3.1366	2.5942	1.7552	3.0684	2.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.207	Cl1	C4	H9	106.004
Cl1	C4	H10	106.004	Cl2	C3	C5	111.207
Cl2	C3	H7	106.004	Cl2	C3	H8	106.004
C3	C5	C6	111.123	C3	C5	H11	109.019
C3	C5	H14	109.019	C4	C6	C5	111.123
C4	C6	H12	109.019	C4	C6	H13	109.019
C5	C3	H7	111.928	C5	C3	H8	111.928
C5	C6	H12	110.203	C5	C6	H13	110.203
C6	C4	H9	111.928	C6	C4	H10	111.928
C6	C5	H11	110.203	C6	C5	H14	110.203
H7	C3	H8	109.437	H9	C4	H10	109.437
H11	C5	H14	107.176	H12	C6	H13	107.176

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.133
2	Cl	-0.133
3	C	0.042
4	C	0.042
5	C	0.368
6	C	0.368
7	H	-0.024
8	H	-0.024
9	H	-0.024
10	H	-0.024
11	H	-0.115
12	H	-0.115
13	H	-0.115
14	H	-0.115

<r²>	519.840
(<r²>)^1/2	22.800

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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