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	hartrees
Energy at 0K	-1077.665700
Energy at 298.15K	-1077.674667
Nuclear repulsion energy	324.630072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	2980	0.00
2	A_g	3043	2934	0.00
3	A_g	1500	1446	0.00
4	A_g	1496	1442	0.00
5	A_g	1401	1351	0.00
6	A_g	1304	1257	0.00
7	A_g	1082	1044	0.00
8	A_g	1031	994	0.00
9	A_g	743	716	0.00
10	A_g	329	318	0.00
11	A_g	221	213	0.00
12	A_u	3153	3040	23.67
13	A_u	3097	2986	21.91
14	A_u	1321	1274	2.01
15	A_u	1135	1094	2.00
16	A_u	906	874	0.81
17	A_u	749	723	3.64
18	A_u	101	98	1.37
19	A_u	57	55	5.53
20	B_g	3151	3039	0.00
21	B_g	3078	2968	0.00
22	B_g	1332	1284	0.00
23	B_g	1261	1216	0.00
24	B_g	1079	1040	0.00
25	B_g	784	756	0.00
26	B_g	148	143	0.00
27	B_u	3091	2981	44.46
28	B_u	3050	2941	22.03
29	B_u	1515	1461	7.48
30	B_u	1493	1439	1.44
31	B_u	1360	1311	72.43
32	B_u	1247	1203	15.36
33	B_u	1030	993	20.83
34	B_u	722	696	86.64
35	B_u	415	400	17.98
36	B_u	101	97	5.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.436	-3.139	0.000
Cl2	-1.436	3.139	0.000
C3	-1.421	1.320	0.000
C4	1.421	-1.320	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	-1.975	1.011	0.889
H8	-1.975	1.011	-0.889
H9	1.975	-1.011	-0.889
H10	1.975	-1.011	0.889
H11	0.532	1.148	-0.881
H12	-0.532	-1.148	-0.881
H13	-0.532	-1.148	0.881
H14	0.532	1.148	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9033	5.2950	1.8194	4.1638	2.7703	5.4448	5.4448	2.3679	2.3679	4.4687	2.9346	2.9346	4.4687
Cl2	6.9033		1.8194	5.2950	2.7703	4.1638	2.3679	2.3679	5.4448	5.4448	2.9346	4.4687	4.4687	2.9346
C3	5.2950	1.8194		3.8781	1.5235	2.5265	1.0918	1.0918	4.2135	4.2135	2.1492	2.7666	2.7666	2.1492
C4	1.8194	5.2950	3.8781		2.5265	1.5235	4.2135	4.2135	1.0918	1.0918	2.7666	2.1492	2.1492	2.7666
C5	4.1638	2.7703	1.5235	2.5265		1.5391	2.1790	2.1790	2.8039	2.8039	1.0965	2.1762	2.1762	1.0965
C6	2.7703	4.1638	2.5265	1.5235	1.5391		2.8039	2.8039	2.1790	2.1790	2.1762	1.0965	1.0965	2.1762
H7	5.4448	2.3679	1.0918	4.2135	2.1790	2.8039		1.7778	4.7802	4.4373	3.0716	3.1426	2.5969	2.5105
H8	5.4448	2.3679	1.0918	4.2135	2.1790	2.8039	1.7778		4.4373	4.7802	2.5105	2.5969	3.1426	3.0716
H9	2.3679	5.4448	4.2135	1.0918	2.8039	2.1790	4.7802	4.4373		1.7778	2.5969	2.5105	3.0716	3.1426
H10	2.3679	5.4448	4.2135	1.0918	2.8039	2.1790	4.4373	4.7802	1.7778		3.1426	3.0716	2.5105	2.5969
H11	4.4687	2.9346	2.1492	2.7666	1.0965	2.1762	3.0716	2.5105	2.5969	3.1426		2.5305	3.0833	1.7618
H12	2.9346	4.4687	2.7666	2.1492	2.1762	1.0965	3.1426	2.5969	2.5105	3.0716	2.5305		1.7618	3.0833
H13	2.9346	4.4687	2.7666	2.1492	2.1762	1.0965	2.5969	3.1426	3.0716	2.5105	3.0833	1.7618		2.5305
H14	4.4687	2.9346	2.1492	2.7666	1.0965	2.1762	2.5105	3.0716	3.1426	2.5969	1.7618	3.0833	2.5305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.633	Cl1	C4	H9	106.148
Cl1	C4	H10	106.148	Cl2	C3	C5	111.633
Cl2	C3	H7	106.148	Cl2	C3	H8	106.148
C3	C5	C6	111.166	C3	C5	H11	109.147
C3	C5	H14	109.147	C4	C6	C5	111.166
C4	C6	H12	109.147	C4	C6	H13	109.147
C5	C3	H7	111.792	C5	C3	H8	111.792
C5	C6	H12	110.184	C5	C6	H13	110.184
C6	C4	H9	111.792	C6	C4	H10	111.792
C6	C5	H11	110.184	C6	C5	H14	110.184
H7	C3	H8	109.013	H9	C4	H10	109.013
H11	C5	H14	106.908	H12	C6	H13	106.908

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

using model chemistry: B3LYP/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	ESP
1	Cl	-0.010	-0.187
2	Cl	-0.010	-0.187
3	C	-0.500	-0.197
4	C	-0.500	-0.205
5	C	-0.198	0.157
6	C	-0.198	0.175
7	H	0.192	0.124
8	H	0.192	0.124
9	H	0.192	0.127
10	H	0.192	0.127
11	H	0.162	-0.012
12	H	0.162	-0.016
13	H	0.162	-0.016
14	H	0.162	-0.012

	x	y	z
x	9.713	-1.777	0.000
y	-1.777	14.437	0.000
z	0.000	0.000	8.332

<r²>	525.737
(<r²>)^1/2	22.929

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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