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	hartrees
Energy at 0K	-1077.544840
Energy at 298.15K	-1077.553635
Nuclear repulsion energy	321.343517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2992	2997	0.00
2	A_g	2952	2957	0.00
3	A_g	1428	1430	0.00
4	A_g	1425	1427	0.00
5	A_g	1335	1337	0.00
6	A_g	1232	1234	0.00
7	A_g	1046	1048	0.00
8	A_g	994	996	0.00
9	A_g	701	703	0.00
10	A_g	318	319	0.00
11	A_g	212	213	0.00
12	A_u	3054	3058	36.13
13	A_u	3001	3006	21.47
14	A_u	1268	1270	0.93
15	A_u	1074	1075	1.22
16	A_u	869	870	0.57
17	A_u	738	740	4.17
18	A_u	104	104	1.08
19	A_u	54	54	4.31
20	B_g	3051	3056	0.00
21	B_g	2982	2987	0.00
22	B_g	1279	1281	0.00
23	B_g	1208	1210	0.00
24	B_g	1020	1022	0.00
25	B_g	762	763	0.00
26	B_g	144	144	0.00
27	B_u	2993	2998	48.83
28	B_u	2958	2963	21.69
29	B_u	1446	1448	2.73
30	B_u	1422	1425	0.93
31	B_u	1291	1293	46.18
32	B_u	1185	1187	26.32
33	B_u	996	997	22.40
34	B_u	682	683	79.47
35	B_u	397	398	20.18
36	B_u	97	97	4.07

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.439	-3.176	0.000
Cl2	-1.439	3.176	0.000
C3	-1.428	1.332	0.000
C4	1.428	-1.332	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	-1.994	1.027	0.901
H8	-1.994	1.027	-0.901
H9	1.994	-1.027	-0.901
H10	1.994	-1.027	0.901
H11	0.541	1.158	-0.891
H12	-0.541	-1.158	-0.891
H13	-0.541	-1.158	0.891
H14	0.541	1.158	0.891

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9728	5.3417	1.8439	4.2043	2.7990	5.5006	5.5006	2.3948	2.3948	4.5146	2.9637	2.9637	4.5146
Cl2	6.9728		1.8439	5.3417	2.7990	4.2043	2.3948	2.3948	5.5006	5.5006	2.9637	4.5146	4.5146	2.9637
C3	5.3417	1.8439		3.9048	1.5324	2.5448	1.1065	1.1065	4.2521	4.2521	2.1677	2.7893	2.7893	2.1677
C4	1.8439	5.3417	3.9048		2.5448	1.5324	4.2521	4.2521	1.1065	1.1065	2.7893	2.1677	2.1677	2.7893
C5	4.2043	2.7990	1.5324	2.5448		1.5496	2.2021	2.2021	2.8342	2.8342	1.1106	2.1960	2.1960	1.1106
C6	2.7990	4.2043	2.5448	1.5324	1.5496		2.8342	2.8342	2.2021	2.2021	2.1960	1.1106	1.1106	2.1960
H7	5.5006	2.3948	1.1065	4.2521	2.2021	2.8342		1.8013	4.8335	4.4853	3.1065	3.1774	2.6241	2.5378
H8	5.5006	2.3948	1.1065	4.2521	2.2021	2.8342	1.8013		4.4853	4.8335	2.5378	2.6241	3.1774	3.1065
H9	2.3948	5.5006	4.2521	1.1065	2.8342	2.2021	4.8335	4.4853		1.8013	2.6241	2.5378	3.1065	3.1774
H10	2.3948	5.5006	4.2521	1.1065	2.8342	2.2021	4.4853	4.8335	1.8013		3.1774	3.1065	2.5378	2.6241
H11	4.5146	2.9637	2.1677	2.7893	1.1106	2.1960	3.1065	2.5378	2.6241	3.1774		2.5563	3.1161	1.7820
H12	2.9637	4.5146	2.7893	2.1677	2.1960	1.1106	3.1774	2.6241	2.5378	3.1065	2.5563		1.7820	3.1161
H13	2.9637	4.5146	2.7893	2.1677	2.1960	1.1106	2.6241	3.1774	3.1065	2.5378	3.1161	1.7820		2.5563
H14	4.5146	2.9637	2.1677	2.7893	1.1106	2.1960	2.5378	3.1065	3.1774	2.6241	1.7820	3.1161	2.5563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.665	Cl1	C4	H9	105.798
Cl1	C4	H10	105.798	Cl2	C3	C5	111.665
Cl2	C3	H7	105.798	Cl2	C3	H8	105.798
C3	C5	C6	111.318	C3	C5	H11	109.163
C3	C5	H14	109.163	C4	C6	C5	111.318
C4	C6	H12	109.163	C4	C6	H13	109.163
C5	C3	H7	112.112	C5	C3	H8	112.112
C5	C6	H12	110.188	C5	C6	H13	110.188
C6	C4	H9	112.112	C6	C4	H10	112.112
C6	C5	H11	110.188	C6	C5	H14	110.188
H7	C3	H8	108.970	H9	C4	H10	108.970
H11	C5	H14	106.701	H12	C6	H13	106.701

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

using model chemistry: BLYP/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	-0.142
2	Cl	-0.142
3	C	-0.028
4	C	-0.028
5	C	0.035
6	C	0.035
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.054
11	H	0.013
12	H	0.013
13	H	0.013
14	H	0.013

	x	y	z
x	8.841	-1.945	0.000
y	-1.945	14.102	0.000
z	0.000	0.000	7.368

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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