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	hartrees
Energy at 0K	-1065.747114
Energy at 298.15K	-1065.755841
Nuclear repulsion energy	319.763970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3351	2990	0.00
2	A_g	3342	2983	0.00
3	A_g	1656	1478	0.00
4	A_g	1629	1453	0.00
5	A_g	1515	1352	0.00
6	A_g	1382	1233	0.00
7	A_g	1139	1016	0.00
8	A_g	1110	990	0.00
9	A_g	864	771	0.00
10	A_g	339	302	0.00
11	A_g	220	196	0.00
12	A_u	3475	3101	0.61
13	A_u	3459	3087	0.03
14	A_u	1402	1251	0.49
15	A_u	1198	1069	0.71
16	A_u	953	851	0.03
17	A_u	785	700	7.49
18	A_u	112	100	1.63
19	A_u	55	49	6.21
20	B_g	3469	3095	0.00
21	B_g	3451	3079	0.00
22	B_g	1416	1264	0.00
23	B_g	1344	1199	0.00
24	B_g	1133	1011	0.00
25	B_g	824	736	0.00
26	B_g	135	120	0.00
27	B_u	3358	2997	1.30
28	B_u	3343	2984	1.26
29	B_u	1674	1494	4.11
30	B_u	1627	1452	0.88
31	B_u	1457	1301	28.44
32	B_u	1324	1182	21.12
33	B_u	1099	981	12.93
34	B_u	833	744	43.34
35	B_u	422	377	10.56
36	B_u	105	94	5.45

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.410	-3.477	0.000
Cl2	0.410	3.477	0.000
C3	-0.547	1.894	0.000
C4	0.547	-1.894	0.000
C5	0.410	0.666	0.000
C6	-0.410	-0.666	0.000
H7	-1.186	1.908	0.902
H8	-1.186	1.908	-0.902
H9	1.186	-1.908	-0.902
H10	1.186	-1.908	0.902
H11	1.057	0.710	-0.893
H12	-1.057	-0.710	-0.893
H13	-1.057	-0.710	0.893
H14	1.057	0.710	0.893

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0025	5.3726	1.8499	4.2239	2.8107	5.5154	5.5154	2.4126	2.4126	4.5253	2.9792	2.9792	4.5253
Cl2	7.0025		1.8499	5.3726	2.8107	4.2239	2.4126	2.4126	5.5154	5.5154	2.9792	4.5253	4.5253	2.9792
C3	5.3726	1.8499		3.9419	1.5557	2.5638	1.1056	1.1056	4.2743	4.2743	2.1841	2.7991	2.7991	2.1841
C4	1.8499	5.3726	3.9419		2.5638	1.5557	4.2743	4.2743	1.1056	1.1056	2.7991	2.1841	2.1841	2.7991
C5	4.2239	2.8107	1.5557	2.5638		1.5647	2.2138	2.2138	2.8364	2.8364	1.1036	2.2005	2.2005	1.1036
C6	2.8107	4.2239	2.5638	1.5557	1.5647		2.8364	2.8364	2.2138	2.2138	2.2005	1.1036	1.1036	2.2005
H7	5.5154	2.4126	1.1056	4.2743	2.2138	2.8364		1.8039	4.8420	4.4934	3.1125	3.1766	2.6211	2.5431
H8	5.5154	2.4126	1.1056	4.2743	2.2138	2.8364	1.8039		4.4934	4.8420	2.5431	2.6211	3.1766	3.1125
H9	2.4126	5.5154	4.2743	1.1056	2.8364	2.2138	4.8420	4.4934		1.8039	2.6211	2.5431	3.1125	3.1766
H10	2.4126	5.5154	4.2743	1.1056	2.8364	2.2138	4.4934	4.8420	1.8039		3.1766	3.1125	2.5431	2.6211
H11	4.5253	2.9792	2.1841	2.7991	1.1036	2.2005	3.1125	2.5431	2.6211	3.1766		2.5464	3.1099	1.7854
H12	2.9792	4.5253	2.7991	2.1841	2.2005	1.1036	3.1766	2.6211	2.5431	3.1125	2.5464		1.7854	3.1099
H13	2.9792	4.5253	2.7991	2.1841	2.2005	1.1036	2.6211	3.1766	3.1125	2.5431	3.1099	1.7854		2.5464
H14	4.5253	2.9792	2.1841	2.7991	1.1036	2.2005	2.5431	3.1125	3.1766	2.6211	1.7854	3.1099	2.5464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.948	Cl1	C4	H9	106.711
Cl1	C4	H10	106.711	Cl2	C3	C5	110.948
Cl2	C3	H7	106.711	Cl2	C3	H8	106.711
C3	C5	C6	110.495	C3	C5	H11	109.252
C3	C5	H14	109.252	C4	C6	C5	110.495
C4	C6	H12	109.252	C4	C6	H13	109.252
C5	C3	H7	111.457	C5	C3	H8	111.457
C5	C6	H12	109.908	C5	C6	H13	109.908
C6	C4	H9	111.457	C6	C4	H10	111.457
C6	C5	H11	109.908	C6	C5	H14	109.908
H7	C3	H8	109.336	H9	C4	H10	109.336
H11	C5	H14	107.980	H12	C6	H13	107.980

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

using model chemistry: B3LYP/STO-3G

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	-0.165
2	Cl	-0.165
3	C	-0.096
4	C	-0.096
5	C	-0.128
6	C	-0.128
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088

	x	y	z
x	3.853	1.363	0.000
y	1.363	7.319	0.000
z	0.000	0.000	3.160

<r²>	537.634
(<r²>)^1/2	23.187

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

using model chemistry: B3LYP/STO-3G

States and conformations

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