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	hartrees
Energy at 0K	-1077.561895
Energy at 298.15K	-1077.570869
Nuclear repulsion energy	322.470190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	2994	0.00
2	A_g	3074	2932	0.00
3	A_g	1537	1466	0.00
4	A_g	1527	1456	0.00
5	A_g	1409	1344	0.00
6	A_g	1317	1256	0.00
7	A_g	1118	1066	0.00
8	A_g	1051	1003	0.00
9	A_g	726	692	0.00
10	A_g	325	310	0.00
11	A_g	214	204	0.00
12	A_u	3217	3068	20.41
13	A_u	3140	2995	21.22
14	A_u	1341	1279	2.25
15	A_u	1140	1088	1.44
16	A_u	920	878	1.29
17	A_u	771	736	7.45
18	A_u	108	103	1.67
19	A_u	57	55	7.20
20	B_g	3215	3066	0.00
21	B_g	3118	2973	0.00
22	B_g	1348	1285	0.00
23	B_g	1283	1224	0.00
24	B_g	1084	1034	0.00
25	B_g	803	766	0.00
26	B_g	146	139	0.00
27	B_u	3139	2994	29.97
28	B_u	3083	2940	21.66
29	B_u	1551	1479	14.11
30	B_u	1524	1454	3.04
31	B_u	1374	1310	70.42
32	B_u	1273	1214	9.08
33	B_u	1073	1023	25.64
34	B_u	699	667	83.07
35	B_u	406	388	22.24
36	B_u	100	96	6.83

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.389	-3.453	0.000
Cl2	0.389	3.453	0.000
C3	-0.561	1.841	0.000
C4	0.561	-1.841	0.000
C5	0.389	0.663	0.000
C6	-0.389	-0.663	0.000
H7	-1.185	1.875	0.892
H8	-1.185	1.875	-0.892
H9	1.185	-1.875	-0.892
H10	1.185	-1.875	0.892
H11	1.038	0.719	-0.881
H12	-1.038	-0.719	-0.881
H13	-1.038	-0.719	0.881
H14	1.038	0.719	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9503	5.2971	1.8717	4.1891	2.7904	5.4611	5.4611	2.4010	2.4010	4.4965	2.9451	2.9451	4.4965
Cl2	6.9503		1.8717	5.2971	2.7904	4.1891	2.4010	2.4010	5.4611	5.4611	2.9451	4.4965	4.4965	2.9451
C3	5.2971	1.8717		3.8494	1.5139	2.5098	1.0890	1.0890	4.2021	4.2021	2.1431	2.7486	2.7486	2.1431
C4	1.8717	5.2971	3.8494		2.5098	1.5139	4.2021	4.2021	1.0890	1.0890	2.7486	2.1431	2.1431	2.7486
C5	4.1891	2.7904	1.5139	2.5098		1.5374	2.1783	2.1783	2.8056	2.8056	1.0951	2.1728	2.1728	1.0951
C6	2.7904	4.1891	2.5098	1.5139	1.5374		2.8056	2.8056	2.1783	2.1783	2.1728	1.0951	1.0951	2.1728
H7	5.4611	2.4010	1.0890	4.2021	2.1783	2.8056		1.7840	4.7822	4.4369	3.0695	3.1454	2.5983	2.5060
H8	5.4611	2.4010	1.0890	4.2021	2.1783	2.8056	1.7840		4.4369	4.7822	2.5060	2.5983	3.1454	3.0695
H9	2.4010	5.4611	4.2021	1.0890	2.8056	2.1783	4.7822	4.4369		1.7840	2.5983	2.5060	3.0695	3.1454
H10	2.4010	5.4611	4.2021	1.0890	2.8056	2.1783	4.4369	4.7822	1.7840		3.1454	3.0695	2.5060	2.5983
H11	4.4965	2.9451	2.1431	2.7486	1.0951	2.1728	3.0695	2.5060	2.5983	3.1454		2.5249	3.0785	1.7612
H12	2.9451	4.4965	2.7486	2.1431	2.1728	1.0951	3.1454	2.5983	2.5060	3.0695	2.5249		1.7612	3.0785
H13	2.9451	4.4965	2.7486	2.1431	2.1728	1.0951	2.5983	3.1454	3.0695	2.5060	3.0785	1.7612		2.5249
H14	4.4965	2.9451	2.1431	2.7486	1.0951	2.1728	2.5060	3.0695	3.1454	2.5983	1.7612	3.0785	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.570	Cl1	C4	H9	105.297
Cl1	C4	H10	105.297	Cl2	C3	C5	110.570
Cl2	C3	H7	105.297	Cl2	C3	H8	105.297
C3	C5	C6	110.673	C3	C5	H11	109.403
C3	C5	H14	109.403	C4	C6	C5	110.673
C4	C6	H12	109.403	C4	C6	H13	109.403
C5	C3	H7	112.596	C5	C3	H8	112.596
C5	C6	H12	110.118	C5	C6	H13	110.118
C6	C4	H9	112.596	C6	C4	H10	112.596
C6	C5	H11	110.118	C6	C5	H14	110.118
H7	C3	H8	109.987	H9	C4	H10	109.987
H11	C5	H14	107.053	H12	C6	H13	107.053

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

using model chemistry: B1B95/6-31G

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	-0.042
2	Cl	-0.042
3	C	-0.477
4	C	-0.477
5	C	-0.287
6	C	-0.287
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.184
12	H	0.184
13	H	0.184
14	H	0.184

	x	y	z
x	7.464	1.788	0.000
y	1.788	13.201	0.000
z	0.000	0.000	6.420

<r²>	530.571
(<r²>)^1/2	23.034

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

using model chemistry: B1B95/6-31G

States and conformations

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