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	hartrees
Energy at 0K	-187.116057
Energy at 298.15K	-187.124904
Nuclear repulsion energy	194.106474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3000	0.00
2	A_g	3058	2939	0.00
3	A_g	1523	1464	0.00
4	A_g	1506	1447	0.00
5	A_g	1402	1348	0.00
6	A_g	1311	1260	0.00
7	A_g	1104	1061	0.00
8	A_g	1036	996	0.00
9	A_g	698	671	0.00
10	A_g	324	311	0.00
11	A_g	211	203	0.00
12	A_u	3204	3079	48.91
13	A_u	3128	3006	34.64
14	A_u	1323	1271	2.95
15	A_u	1123	1079	0.39
16	A_u	915	879	1.06
17	A_u	773	743	12.04
18	A_u	94	90	1.31
19	A_u	51	49	6.94
20	B_g	3202	3077	0.00
21	B_g	3105	2984	0.00
22	B_g	1333	1281	0.00
23	B_g	1265	1215	0.00
24	B_g	1069	1027	0.00
25	B_g	804	773	0.00
26	B_g	136	130	0.00
27	B_u	3121	3000	54.23
28	B_u	3065	2946	30.26
29	B_u	1535	1476	16.12
30	B_u	1504	1446	4.45
31	B_u	1367	1314	61.15
32	B_u	1271	1221	8.02
33	B_u	1053	1012	26.23
34	B_u	677	650	72.51
35	B_u	397	382	24.73
36	B_u	99	95	6.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.419	-3.210	0.000
Cl2	-1.419	3.210	0.000
C3	-1.430	1.318	0.000
C4	1.430	-1.318	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	-1.986	1.038	0.897
H8	-1.986	1.038	-0.897
H9	1.986	-1.038	-0.897
H10	1.986	-1.038	0.897
H11	0.532	1.154	-0.884
H12	-0.532	-1.154	-0.884
H13	-0.532	-1.154	0.884
H14	0.532	1.154	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0186	5.3488	1.8921	4.2305	2.8173	5.5172	5.5172	2.4175	2.4175	4.5394	2.9686	2.9686	4.5394
Cl2	7.0186		1.8921	5.3488	2.8173	4.2305	2.4175	2.4175	5.5172	5.5172	2.9686	4.5394	4.5394	2.9686
C3	5.3488	1.8921		3.8883	1.5288	2.5349	1.0920	1.0920	4.2450	4.2450	2.1573	2.7738	2.7738	2.1573
C4	1.8921	5.3488	3.8883		2.5349	1.5288	4.2450	4.2450	1.0920	1.0920	2.7738	2.1573	2.1573	2.7738
C5	4.2305	2.8173	1.5288	2.5349		1.5515	2.1950	2.1950	2.8351	2.8351	1.0982	2.1876	2.1876	1.0982
C6	2.8173	4.2305	2.5349	1.5288	1.5515		2.8351	2.8351	2.1950	2.1950	2.1876	1.0982	1.0982	2.1876
H7	5.5172	2.4175	1.0920	4.2450	2.1950	2.8351		1.7934	4.8276	4.4821	3.0860	3.1760	2.6302	2.5207
H8	5.5172	2.4175	1.0920	4.2450	2.1950	2.8351	1.7934		4.4821	4.8276	2.5207	2.6302	3.1760	3.0860
H9	2.4175	5.5172	4.2450	1.0920	2.8351	2.1950	4.8276	4.4821		1.7934	2.6302	2.5207	3.0860	3.1760
H10	2.4175	5.5172	4.2450	1.0920	2.8351	2.1950	4.4821	4.8276	1.7934		3.1760	3.0860	2.5207	2.6302
H11	4.5394	2.9686	2.1573	2.7738	1.0982	2.1876	3.0860	2.5207	2.6302	3.1760		2.5405	3.0946	1.7670
H12	2.9686	4.5394	2.7738	2.1573	2.1876	1.0982	3.1760	2.6302	2.5207	3.0860	2.5405		1.7670	3.0946
H13	2.9686	4.5394	2.7738	2.1573	2.1876	1.0982	2.6302	3.1760	3.0860	2.5207	3.0946	1.7670		2.5405
H14	4.5394	2.9686	2.1573	2.7738	1.0982	2.1876	2.5207	3.0860	3.1760	2.6302	1.7670	3.0946	2.5405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.434	Cl1	C4	H9	105.027
Cl1	C4	H10	105.027	Cl2	C3	C5	110.434
Cl2	C3	H7	105.027	Cl2	C3	H8	105.027
C3	C5	C6	110.760	C3	C5	H11	109.314
C3	C5	H14	109.314	C4	C6	C5	110.760
C4	C6	H12	109.314	C4	C6	H13	109.314
C5	C3	H7	112.700	C5	C3	H8	112.700
C5	C6	H12	110.126	C5	C6	H13	110.126
C6	C4	H9	112.700	C6	C4	H10	112.700
C6	C5	H11	110.126	C6	C5	H14	110.126
H7	C3	H8	110.400	H9	C4	H10	110.400
H11	C5	H14	107.123	H12	C6	H13	107.123

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

using model chemistry: B3LYP/LANL2DZ

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	-0.099
2	Cl	-0.099
3	C	-0.534
4	C	-0.534
5	C	-0.273
6	C	-0.273
7	H	0.249
8	H	0.249
9	H	0.249
10	H	0.249
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205

	x	y	z
x	6.897	-1.521	0.000
y	-1.521	13.063	0.000
z	0.000	0.000	5.756

<r²>	292.971
(<r²>)^1/2	17.116

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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