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	hartrees
Energy at 0K	-1077.683473
Energy at 298.15K	-1077.692428
HF Energy	-1077.683473
Nuclear repulsion energy	325.745806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2978	0.00
2	A_g	3041	2934	0.00
3	A_g	1500	1447	0.00
4	A_g	1498	1446	0.00
5	A_g	1382	1333	0.00
6	A_g	1288	1243	0.00
7	A_g	1079	1041	0.00
8	A_g	1024	988	0.00
9	A_g	751	725	0.00
10	A_g	319	308	0.00
11	A_g	217	209	0.00
12	A_u	3150	3040	26.98
13	A_u	3097	2989	19.46
14	A_u	1317	1271	1.30
15	A_u	1120	1080	1.14
16	A_u	891	860	0.61
17	A_u	738	712	3.81
18	A_u	112	108	1.32
19	A_u	62	60	5.16
20	B_g	3148	3038	0.00
21	B_g	3077	2969	0.00
22	B_g	1325	1279	0.00
23	B_g	1258	1214	0.00
24	B_g	1069	1031	0.00
25	B_g	771	744	0.00
26	B_g	149	143	0.00
27	B_u	3087	2979	40.28
28	B_u	3048	2942	20.89
29	B_u	1518	1465	3.62
30	B_u	1495	1443	0.28
31	B_u	1343	1296	57.91
32	B_u	1227	1184	18.97
33	B_u	1028	992	20.39
34	B_u	728	703	86.47
35	B_u	406	391	16.31
36	B_u	99	96	4.93

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.401	-3.409	0.000
Cl2	0.401	3.409	0.000
C3	-0.532	1.860	0.000
C4	0.532	-1.860	0.000
C5	0.401	0.656	0.000
C6	-0.401	-0.656	0.000
H7	-1.163	1.890	0.890
H8	-1.163	1.890	-0.890
H9	1.163	-1.890	-0.890
H10	1.163	-1.890	0.890
H11	1.051	0.704	-0.881
H12	-1.051	-0.704	-0.881
H13	-1.051	-0.704	0.881
H14	1.051	0.704	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8643	5.2700	1.8082	4.1435	2.7521	5.4261	5.4261	2.3549	2.3549	4.4495	2.9179	2.9179	4.4495
Cl2	6.8643		1.8082	5.2700	2.7521	4.1435	2.3549	2.3549	5.4261	5.4261	2.9179	4.4495	4.4495	2.9179
C3	5.2700	1.8082		3.8686	1.5226	2.5197	1.0913	1.0913	4.2097	4.2097	2.1489	2.7602	2.7602	2.1489
C4	1.8082	5.2700	3.8686		2.5197	1.5226	4.2097	4.2097	1.0913	1.0913	2.7602	2.1489	2.1489	2.7602
C5	4.1435	2.7521	1.5226	2.5197		1.5387	2.1814	2.1814	2.8026	2.8026	1.0959	2.1762	2.1762	1.0959
C6	2.7521	4.1435	2.5197	1.5226	1.5387		2.8026	2.8026	2.1814	2.1814	2.1762	1.0959	1.0959	2.1762
H7	5.4261	2.3549	1.0913	4.2097	2.1814	2.8026		1.7795	4.7810	4.4375	3.0730	3.1424	2.5959	2.5115
H8	5.4261	2.3549	1.0913	4.2097	2.1814	2.8026	1.7795		4.4375	4.7810	2.5115	2.5959	3.1424	3.0730
H9	2.3549	5.4261	4.2097	1.0913	2.8026	2.1814	4.7810	4.4375		1.7795	2.5959	2.5115	3.0730	3.1424
H10	2.3549	5.4261	4.2097	1.0913	2.8026	2.1814	4.4375	4.7810	1.7795		3.1424	3.0730	2.5115	2.5959
H11	4.4495	2.9179	2.1489	2.7602	1.0959	2.1762	3.0730	2.5115	2.5959	3.1424		2.5300	3.0832	1.7622
H12	2.9179	4.4495	2.7602	2.1489	2.1762	1.0959	3.1424	2.5959	2.5115	3.0730	2.5300		1.7622	3.0832
H13	2.9179	4.4495	2.7602	2.1489	2.1762	1.0959	2.5959	3.1424	3.0730	2.5115	3.0832	1.7622		2.5300
H14	4.4495	2.9179	2.1489	2.7602	1.0959	2.1762	2.5115	3.0730	3.1424	2.5959	1.7622	3.0832	2.5300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.146	Cl1	C4	H9	105.964
Cl1	C4	H10	105.964	Cl2	C3	C5	111.146
Cl2	C3	H7	105.964	Cl2	C3	H8	105.964
C3	C5	C6	110.782	C3	C5	H11	109.219
C3	C5	H14	109.219	C4	C6	C5	110.782
C4	C6	H12	109.219	C4	C6	H13	109.219
C5	C3	H7	112.084	C5	C3	H8	112.084
C5	C6	H12	110.253	C5	C6	H13	110.253
C6	C4	H9	112.084	C6	C4	H10	112.084
C6	C5	H11	110.253	C6	C5	H14	110.253
H7	C3	H8	109.243	H9	C4	H10	109.243
H11	C5	H14	107.030	H12	C6	H13	107.030

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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