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	hartrees
Energy at 0K	-1077.739629
Energy at 298.15K	-1077.748607
Nuclear repulsion energy	324.982907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2982	0.00
2	A_g	3037	2934	0.00
3	A_g	1508	1457	0.00
4	A_g	1503	1452	0.00
5	A_g	1408	1361	0.00
6	A_g	1316	1272	0.00
7	A_g	1085	1049	0.00
8	A_g	1031	996	0.00
9	A_g	739	714	0.00
10	A_g	330	319	0.00
11	A_g	220	212	0.00
12	A_u	3146	3040	37.05
13	A_u	3086	2982	24.05
14	A_u	1337	1292	2.97
15	A_u	1150	1111	3.78
16	A_u	913	882	1.66
17	A_u	752	726	5.37
18	A_u	102	98	1.16
19	A_u	57	55	5.60
20	B_g	3143	3037	0.00
21	B_g	3066	2962	0.00
22	B_g	1349	1304	0.00
23	B_g	1273	1230	0.00
24	B_g	1088	1051	0.00
25	B_g	787	761	0.00
26	B_g	148	143	0.00
27	B_u	3088	2984	54.24
28	B_u	3044	2942	22.72
29	B_u	1525	1474	9.08
30	B_u	1499	1449	1.18
31	B_u	1370	1324	72.36
32	B_u	1261	1218	13.56
33	B_u	1032	997	20.18
34	B_u	718	694	89.52
35	B_u	414	400	17.52
36	B_u	101	98	5.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.425	-3.140	0.000
Cl2	-1.425	3.140	0.000
C3	-1.417	1.320	0.000
C4	1.417	-1.320	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	-1.973	1.017	0.887
H8	-1.973	1.017	-0.887
H9	1.973	-1.017	-0.887
H10	1.973	-1.017	0.887
H11	0.533	1.147	-0.878
H12	-0.533	-1.147	-0.878
H13	-0.533	-1.147	0.878
H14	0.533	1.147	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8955	5.2876	1.8200	4.1597	2.7662	5.4414	5.4414	2.3643	2.3643	4.4658	2.9279	2.9279	4.4658
Cl2	6.8955		1.8200	5.2876	2.7662	4.1597	2.3643	2.3643	5.4414	5.4414	2.9279	4.4658	4.4658	2.9279
C3	5.2876	1.8200		3.8723	1.5202	2.5234	1.0893	1.0893	4.2114	4.2114	2.1451	2.7637	2.7637	2.1451
C4	1.8200	5.2876	3.8723		2.5234	1.5202	4.2114	4.2114	1.0893	1.0893	2.7637	2.1451	2.1451	2.7637
C5	4.1597	2.7662	1.5202	2.5234		1.5371	2.1770	2.1770	2.8048	2.8048	1.0946	2.1737	2.1737	1.0946
C6	2.7662	4.1597	2.5234	1.5202	1.5371		2.8048	2.8048	2.1770	2.1770	2.1737	1.0946	1.0946	2.1737
H7	5.4414	2.3643	1.0893	4.2114	2.1770	2.8048		1.7736	4.7801	4.4389	3.0672	3.1422	2.5997	2.5085
H8	5.4414	2.3643	1.0893	4.2114	2.1770	2.8048	1.7736		4.4389	4.7801	2.5085	2.5997	3.1422	3.0672
H9	2.3643	5.4414	4.2114	1.0893	2.8048	2.1770	4.7801	4.4389		1.7736	2.5997	2.5085	3.0672	3.1422
H10	2.3643	5.4414	4.2114	1.0893	2.8048	2.1770	4.4389	4.7801	1.7736		3.1422	3.0672	2.5085	2.5997
H11	4.4658	2.9279	2.1451	2.7637	1.0946	2.1737	3.0672	2.5085	2.5997	3.1422		2.5295	3.0795	1.7564
H12	2.9279	4.4658	2.7637	2.1451	2.1737	1.0946	3.1422	2.5997	2.5085	3.0672	2.5295		1.7564	3.0795
H13	2.9279	4.4658	2.7637	2.1451	2.1737	1.0946	2.5997	3.1422	3.0672	2.5085	3.0795	1.7564		2.5295
H14	4.4658	2.9279	2.1451	2.7637	1.0946	2.1737	2.5085	3.0672	3.1422	2.5997	1.7564	3.0795	2.5295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.503	Cl1	C4	H9	105.973
Cl1	C4	H10	105.973	Cl2	C3	C5	111.503
Cl2	C3	H7	105.973	Cl2	C3	H8	105.973
C3	C5	C6	111.251	C3	C5	H11	109.155
C3	C5	H14	109.155	C4	C6	C5	111.251
C4	C6	H12	109.155	C4	C6	H13	109.155
C5	C3	H7	112.017	C5	C3	H8	112.017
C5	C6	H12	110.234	C5	C6	H13	110.234
C6	C4	H9	112.017	C6	C4	H10	112.017
C6	C5	H11	110.234	C6	C5	H14	110.234
H7	C3	H8	109.001	H9	C4	H10	109.001
H11	C5	H14	106.693	H12	C6	H13	106.693

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	Cl	-0.101	-0.183
2	Cl	-0.101	-0.183
3	C	-0.474	-0.230
4	C	-0.474	-0.239
5	C	-0.404	0.170
6	C	-0.404	0.190
7	H	0.259	0.132
8	H	0.259	0.132
9	H	0.259	0.134
10	H	0.259	0.134
11	H	0.230	-0.012
12	H	0.230	-0.016
13	H	0.230	-0.016
14	H	0.230	-0.012

	x	y	z
x	8.573	-1.818	0.000
y	-1.818	14.167	0.000
z	0.000	0.000	7.141

<r²>	524.839
(<r²>)^1/2	22.909

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

using model chemistry: B3LYP/6-311G*

States and conformations

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