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	hartrees
Energy at 0K	-1077.676863
Energy at 298.15K	-1077.685835
HF Energy	-1077.676863
Nuclear repulsion energy	325.138561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2981	0.00
2	A_g	3050	2935	0.00
3	A_g	1510	1453	0.00
4	A_g	1507	1450	0.00
5	A_g	1394	1341	0.00
6	A_g	1306	1257	0.00
7	A_g	1082	1042	0.00
8	A_g	1027	988	0.00
9	A_g	744	716	0.00
10	A_g	321	309	0.00
11	A_g	218	210	0.00
12	A_u	3163	3044	26.75
13	A_u	3107	2991	23.31
14	A_u	1325	1275	2.15
15	A_u	1135	1092	1.96
16	A_u	900	867	0.75
17	A_u	743	715	3.39
18	A_u	110	106	1.42
19	A_u	63	60	5.58
20	B_g	3161	3043	0.00
21	B_g	3088	2972	0.00
22	B_g	1333	1283	0.00
23	B_g	1265	1218	0.00
24	B_g	1080	1040	0.00
25	B_g	778	749	0.00
26	B_g	151	145	0.00
27	B_u	3098	2982	45.19
28	B_u	3057	2942	25.70
29	B_u	1524	1467	5.91
30	B_u	1505	1448	0.80
31	B_u	1359	1308	75.48
32	B_u	1242	1196	13.00
33	B_u	1030	991	22.44
34	B_u	722	695	91.86
35	B_u	408	393	18.27
36	B_u	101	97	5.64

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.403	-3.419	0.000
Cl2	0.403	3.419	0.000
C3	-0.527	1.866	0.000
C4	0.527	-1.866	0.000
C5	0.403	0.657	0.000
C6	-0.403	-0.657	0.000
H7	-1.160	1.886	0.889
H8	-1.160	1.886	-0.889
H9	1.160	-1.886	-0.889
H10	1.160	-1.886	0.889
H11	1.051	0.703	-0.882
H12	-1.051	-0.703	-0.882
H13	-1.051	-0.703	0.882
H14	1.051	0.703	0.882

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8857	5.2871	1.8099	4.1546	2.7626	5.4325	5.4325	2.3630	2.3630	4.4595	2.9285	2.9285	4.4595
Cl2	6.8857		1.8099	5.2871	2.7626	4.1546	2.3630	2.3630	5.4325	5.4325	2.9285	4.4595	4.4595	2.9285
C3	5.2871	1.8099		3.8789	1.5258	2.5261	1.0918	1.0918	4.2095	4.2095	2.1502	2.7670	2.7670	2.1502
C4	1.8099	5.2871	3.8789		2.5261	1.5258	4.2095	4.2095	1.0918	1.0918	2.7670	2.1502	2.1502	2.7670
C5	4.1546	2.7626	1.5258	2.5261		1.5403	2.1783	2.1783	2.7983	2.7983	1.0961	2.1774	2.1774	1.0961
C6	2.7626	4.1546	2.5261	1.5258	1.5403		2.7983	2.7983	2.1783	2.1783	2.1774	1.0961	1.0961	2.1774
H7	5.4325	2.3630	1.0918	4.2095	2.1783	2.7983		1.7787	4.7726	4.4288	3.0706	3.1393	2.5916	2.5081
H8	5.4325	2.3630	1.0918	4.2095	2.1783	2.7983	1.7787		4.4288	4.7726	2.5081	2.5916	3.1393	3.0706
H9	2.3630	5.4325	4.2095	1.0918	2.7983	2.1783	4.7726	4.4288		1.7787	2.5916	2.5081	3.0706	3.1393
H10	2.3630	5.4325	4.2095	1.0918	2.7983	2.1783	4.4288	4.7726	1.7787		3.1393	3.0706	2.5081	2.5916
H11	4.4595	2.9285	2.1502	2.7670	1.0961	2.1774	3.0706	2.5081	2.5916	3.1393		2.5297	3.0843	1.7645
H12	2.9285	4.4595	2.7670	2.1502	2.1774	1.0961	3.1393	2.5916	2.5081	3.0706	2.5297		1.7645	3.0843
H13	2.9285	4.4595	2.7670	2.1502	2.1774	1.0961	2.5916	3.1393	3.0706	2.5081	3.0843	1.7645		2.5297
H14	4.4595	2.9285	2.1502	2.7670	1.0961	2.1774	2.5081	3.0706	3.1393	2.5916	1.7645	3.0843	2.5297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.545	Cl1	C4	H9	106.403
Cl1	C4	H10	106.403	Cl2	C3	C5	111.545
Cl2	C3	H7	106.403	Cl2	C3	H8	106.403
C3	C5	C6	110.946	C3	C5	H11	109.083
C3	C5	H14	109.083	C4	C6	C5	110.946
C4	C6	H12	109.083	C4	C6	H13	109.083
C5	C3	H7	111.568	C5	C3	H8	111.568
C5	C6	H12	110.221	C5	C6	H13	110.221
C6	C4	H9	111.568	C6	C4	H10	111.568
C6	C5	H11	110.221	C6	C5	H14	110.221
H7	C3	H8	109.087	H9	C4	H10	109.087
H11	C5	H14	107.199	H12	C6	H13	107.199

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

using model chemistry: TPSSh/6-31+G**

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	0.062
2	Cl	0.062
3	C	-0.600
4	C	-0.600
5	C	-0.224
6	C	-0.224
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.175
12	H	0.175
13	H	0.175
14	H	0.175

	x	y	z
x	9.300	1.268	0.000
y	1.268	14.713	0.000
z	0.000	0.000	8.229

<r²>	523.367
(<r²>)^1/2	22.877

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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