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	hartrees
Energy at 0K	-55.897077
Energy at 298.15K	-55.906320
Nuclear repulsion energy	126.106615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	2968	0.00
2	A_g	3181	2902	0.00
3	A_g	1644	1500	0.00
4	A_g	1620	1479	0.00
5	A_g	1534	1400	0.00
6	A_g	1421	1296	0.00
7	A_g	1169	1067	0.00
8	A_g	1109	1012	0.00
9	A_g	748	682	0.00
10	A_g	348	317	0.00
11	A_g	226	206	0.00
12	A_u	3344	3051	39.85
13	A_u	3247	2963	46.02
14	A_u	1435	1310	3.27
15	A_u	1224	1117	1.31
16	A_u	983	897	0.10
17	A_u	812	741	3.12
18	A_u	108	98	1.82
19	A_u	58	53	10.34
20	B_g	3342	3050	0.00
21	B_g	3225	2943	0.00
22	B_g	1443	1316	0.00
23	B_g	1371	1251	0.00
24	B_g	1176	1073	0.00
25	B_g	851	777	0.00
26	B_g	148	135	0.00
27	B_u	3253	2968	56.09
28	B_u	3183	2905	42.66
29	B_u	1655	1511	9.77
30	B_u	1619	1477	3.30
31	B_u	1485	1355	88.26
32	B_u	1369	1249	24.76
33	B_u	1112	1014	15.69
34	B_u	722	659	144.31
35	B_u	429	391	29.46
36	B_u	106	97	9.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.422	-3.191	0.000
Cl2	-1.422	3.191	0.000
C3	-1.431	1.315	0.000
C4	1.431	-1.315	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	-1.981	1.040	0.886
H8	-1.981	1.040	-0.886
H9	1.981	-1.040	-0.886
H10	1.981	-1.040	0.886
H11	0.524	1.149	-0.874
H12	-0.524	-1.149	-0.874
H13	-0.524	-1.149	0.874
H14	0.524	1.149	0.874

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9864	5.3325	1.8760	4.2116	2.8043	5.5011	5.5011	2.3921	2.3921	4.5165	2.9530	2.9530	4.5165
Cl2	6.9864		1.8760	5.3325	2.8043	4.2116	2.3921	2.3921	5.5011	5.5011	2.9530	4.5165	4.5165	2.9530
C3	5.3325	1.8760		3.8860	1.5296	2.5313	1.0786	1.0786	4.2387	4.2387	2.1473	2.7665	2.7665	2.1473
C4	1.8760	5.3325	3.8860		2.5313	1.5296	4.2387	4.2387	1.0786	1.0786	2.7665	2.1473	2.1473	2.7665
C5	4.2116	2.8043	1.5296	2.5313		1.5472	2.1862	2.1862	2.8280	2.8280	1.0856	2.1754	2.1754	1.0856
C6	2.8043	4.2116	2.5313	1.5296	1.5472		2.8280	2.8280	2.1862	2.1862	2.1754	1.0856	1.0856	2.1754
H7	5.5011	2.3921	1.0786	4.2387	2.1862	2.8280		1.7728	4.8125	4.4741	3.0630	3.1641	2.6292	2.5066
H8	5.5011	2.3921	1.0786	4.2387	2.1862	2.8280	1.7728		4.4741	4.8125	2.5066	2.6292	3.1641	3.0630
H9	2.3921	5.5011	4.2387	1.0786	2.8280	2.1862	4.8125	4.4741		1.7728	2.6292	2.5066	3.0630	3.1641
H10	2.3921	5.5011	4.2387	1.0786	2.8280	2.1862	4.4741	4.8125	1.7728		3.1641	3.0630	2.5066	2.6292
H11	4.5165	2.9530	2.1473	2.7665	1.0856	2.1754	3.0630	2.5066	2.6292	3.1641		2.5245	3.0706	1.7480
H12	2.9530	4.5165	2.7665	2.1473	2.1754	1.0856	3.1641	2.6292	2.5066	3.0630	2.5245		1.7480	3.0706
H13	2.9530	4.5165	2.7665	2.1473	2.1754	1.0856	2.6292	3.1641	3.0630	2.5066	3.0706	1.7480		2.5245
H14	4.5165	2.9530	2.1473	2.7665	1.0856	2.1754	2.5066	3.0630	3.1641	2.6292	1.7480	3.0706	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.449	Cl1	C4	H9	104.885
Cl1	C4	H10	104.885	Cl2	C3	C5	110.449
Cl2	C3	H7	104.885	Cl2	C3	H8	104.885
C3	C5	C6	110.708	C3	C5	H11	109.209
C3	C5	H14	109.209	C4	C6	C5	110.708
C4	C6	H12	109.209	C4	C6	H13	109.209
C5	C3	H7	112.755	C5	C3	H8	112.755
C5	C6	H12	110.203	C5	C6	H13	110.203
C6	C4	H9	112.755	C6	C4	H10	112.755
C6	C5	H11	110.203	C6	C5	H14	110.203
H7	C3	H8	110.531	H9	C4	H10	110.531
H11	C5	H14	107.233	H12	C6	H13	107.233

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

using model chemistry: HF/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	-0.082
2	Cl	-0.082
3	C	-0.442
4	C	-0.442
5	C	-0.185
6	C	-0.185
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

	x	y	z
x	7.545	-1.392	0.000
y	-1.392	13.800	0.000
z	0.000	0.000	6.635

<r²>	275.123
(<r²>)^1/2	16.587

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

using model chemistry: HF/CEP-121G

States and conformations

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