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	hartrees
Energy at 0K	-1071.757963
Energy at 298.15K	-1071.766804
Nuclear repulsion energy	319.149503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3053	3025	0.00
2	A_g	2998	2971	0.00
3	A_g	1498	1485	0.00
4	A_g	1487	1473	0.00
5	A_g	1345	1333	0.00
6	A_g	1258	1247	0.00
7	A_g	1060	1050	0.00
8	A_g	983	974	0.00
9	A_g	683	677	0.00
10	A_g	320	317	0.00
11	A_g	207	205	0.00
12	A_u	3129	3100	13.04
13	A_u	3061	3033	10.42
14	A_u	1318	1306	2.08
15	A_u	1109	1099	0.92
16	A_u	881	873	1.44
17	A_u	750	743	9.66
18	A_u	115	114	1.45
19	A_u	56	55	6.84
20	B_g	3127	3098	0.00
21	B_g	3038	3011	0.00
22	B_g	1326	1314	0.00
23	B_g	1245	1234	0.00
24	B_g	1029	1020	0.00
25	B_g	777	770	0.00
26	B_g	148	147	0.00
27	B_u	3054	3026	20.69
28	B_u	3008	2981	11.47
29	B_u	1511	1497	15.75
30	B_u	1484	1471	2.85
31	B_u	1320	1308	64.76
32	B_u	1222	1211	10.99
33	B_u	1010	1001	36.31
34	B_u	664	658	77.48
35	B_u	393	390	27.12
36	B_u	100	99	6.38

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.392	-3.482	0.000
Cl2	0.392	3.482	0.000
C3	-0.587	1.843	0.000
C4	0.587	-1.843	0.000
C5	0.392	0.673	0.000
C6	-0.392	-0.673	0.000
H7	-1.206	1.883	0.907
H8	-1.206	1.883	-0.907
H9	1.206	-1.883	-0.907
H10	1.206	-1.883	0.907
H11	1.037	0.735	-0.895
H12	-1.037	-0.735	-0.895
H13	-1.037	-0.735	0.895
H14	1.037	0.735	0.895

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0083	5.3292	1.9089	4.2281	2.8095	5.5015	5.5015	2.4363	2.4363	4.5414	2.9605	2.9605	4.5414
Cl2	7.0083		1.9089	5.3292	2.8095	4.2281	2.4363	2.4363	5.5015	5.5015	2.9605	4.5414	4.5414	2.9605
C3	5.3292	1.9089		3.8694	1.5261	2.5237	1.0988	1.0988	4.2335	4.2335	2.1602	2.7659	2.7659	2.1602
C4	1.9089	5.3292	3.8694		2.5237	1.5261	4.2335	4.2335	1.0988	1.0988	2.7659	2.1602	2.1602	2.7659
C5	4.2281	2.8095	1.5261	2.5237		1.5569	2.2001	2.2001	2.8311	2.8311	1.1047	2.1960	2.1960	1.1047
C6	2.8095	4.2281	2.5237	1.5261	1.5569		2.8311	2.8311	2.2001	2.2001	2.1960	1.1047	1.1047	2.1960
H7	5.5015	2.4363	1.0988	4.2335	2.2001	2.8311		1.8138	4.8257	4.4719	3.0975	3.1821	2.6229	2.5197
H8	5.5015	2.4363	1.0988	4.2335	2.2001	2.8311	1.8138		4.4719	4.8257	2.5197	2.6229	3.1821	3.0975
H9	2.4363	5.5015	4.2335	1.0988	2.8311	2.2001	4.8257	4.4719		1.8138	2.6229	2.5197	3.0975	3.1821
H10	2.4363	5.5015	4.2335	1.0988	2.8311	2.2001	4.4719	4.8257	1.8138		3.1821	3.0975	2.5197	2.6229
H11	4.5414	2.9605	2.1602	2.7659	1.1047	2.1960	3.0975	2.5197	2.6229	3.1821		2.5414	3.1083	1.7896
H12	2.9605	4.5414	2.7659	2.1602	2.1960	1.1047	3.1821	2.6229	2.5197	3.0975	2.5414		1.7896	3.1083
H13	2.9605	4.5414	2.7659	2.1602	2.1960	1.1047	2.6229	3.1821	3.0975	2.5197	3.1083	1.7896		2.5414
H14	4.5414	2.9605	2.1602	2.7659	1.1047	2.1960	2.5197	3.0975	3.1821	2.6229	1.7896	3.1083	2.5414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	109.247	Cl1	C4	H9	104.978
Cl1	C4	H10	104.978	Cl2	C3	C5	109.247
Cl2	C3	H7	104.978	Cl2	C3	H8	104.978
C3	C5	C6	109.881	C3	C5	H11	109.346
C3	C5	H14	109.346	C4	C6	C5	109.881
C4	C6	H12	109.346	C4	C6	H13	109.346
C5	C3	H7	112.878	C5	C3	H8	112.878
C5	C6	H12	110.026	C5	C6	H13	110.026
C6	C4	H9	112.878	C6	C4	H10	112.878
C6	C5	H11	110.026	C6	C5	H14	110.026
H7	C3	H8	111.244	H9	C4	H10	111.244
H11	C5	H14	108.186	H12	C6	H13	108.186

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

using model chemistry: PBEPBE/3-21G

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	-0.046
2	Cl	-0.046
3	C	-0.555
4	C	-0.555
5	C	-0.406
6	C	-0.406
7	H	0.267
8	H	0.267
9	H	0.267
10	H	0.267
11	H	0.237
12	H	0.237
13	H	0.237
14	H	0.237

	x	y	z
x	7.248	1.857	0.000
y	1.857	13.765	0.000
z	0.000	0.000	6.150

<r²>	538.952
(<r²>)^1/2	23.215

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

using model chemistry: PBEPBE/3-21G

States and conformations

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