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	hartrees
Energy at 0K	-1077.679790
Energy at 298.15K	-1077.688804
Nuclear repulsion energy	327.140004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3099	2979	0.00
2	A_g	3060	2942	0.00
3	A_g	1465	1409	0.00
4	A_g	1462	1405	0.00
5	A_g	1384	1330	0.00
6	A_g	1267	1218	0.00
7	A_g	1103	1060	0.00
8	A_g	1058	1017	0.00
9	A_g	774	744	0.00
10	A_g	324	311	0.00
11	A_g	222	214	0.00
12	A_u	3168	3045	24.78
13	A_u	3120	2999	16.64
14	A_u	1298	1247	1.26
15	A_u	1110	1067	1.39
16	A_u	887	852	0.69
17	A_u	750	721	4.95
18	A_u	113	109	1.28
19	A_u	61	59	4.41
20	B_g	3166	3043	0.00
21	B_g	3101	2981	0.00
22	B_g	1305	1254	0.00
23	B_g	1242	1194	0.00
24	B_g	1056	1015	0.00
25	B_g	776	746	0.00
26	B_g	151	145	0.00
27	B_u	3100	2980	41.79
28	B_u	3067	2948	20.37
29	B_u	1478	1420	6.33
30	B_u	1462	1405	1.12
31	B_u	1326	1275	56.42
32	B_u	1207	1160	12.22
33	B_u	1060	1019	15.56
34	B_u	748	719	77.25
35	B_u	415	399	13.66
36	B_u	99	95	4.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.394	-3.395	0.000
Cl2	0.394	3.395	0.000
C3	-0.529	1.854	0.000
C4	0.529	-1.854	0.000
C5	0.394	0.654	0.000
C6	-0.394	-0.654	0.000
H7	-1.169	1.875	0.891
H8	-1.169	1.875	-0.891
H9	1.169	-1.875	-0.891
H10	1.169	-1.875	0.891
H11	1.049	0.704	-0.883
H12	-1.049	-0.704	-0.883
H13	-1.049	-0.704	0.883
H14	1.049	0.704	0.883

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8363	5.2508	1.7966	4.1250	2.7417	5.4007	5.4007	2.3553	2.3553	4.4348	2.9071	2.9071	4.4348
Cl2	6.8363		1.7966	5.2508	2.7417	4.1250	2.3553	2.3553	5.4007	5.4007	2.9071	4.4348	4.4348	2.9071
C3	5.2508	1.7966		3.8553	1.5135	2.5111	1.0971	1.0971	4.1924	4.1924	2.1424	2.7556	2.7556	2.1424
C4	1.7966	5.2508	3.8553		2.5111	1.5135	4.1924	4.1924	1.0971	1.0971	2.7556	2.1424	2.1424	2.7556
C5	4.1250	2.7417	1.5135	2.5111		1.5262	2.1738	2.1738	2.7906	2.7906	1.1008	2.1690	2.1690	1.1008
C6	2.7417	4.1250	2.5111	1.5135	1.5262		2.7906	2.7906	2.1738	2.1738	2.1690	1.1008	1.1008	2.1690
H7	5.4007	2.3553	1.0971	4.1924	2.1738	2.7906		1.7817	4.7640	4.4183	3.0715	3.1324	2.5817	2.5075
H8	5.4007	2.3553	1.0971	4.1924	2.1738	2.7906	1.7817		4.4183	4.7640	2.5075	2.5817	3.1324	3.0715
H9	2.3553	5.4007	4.1924	1.0971	2.7906	2.1738	4.7640	4.4183		1.7817	2.5817	2.5075	3.0715	3.1324
H10	2.3553	5.4007	4.1924	1.0971	2.7906	2.1738	4.4183	4.7640	1.7817		3.1324	3.0715	2.5075	2.5817
H11	4.4348	2.9071	2.1424	2.7556	1.1008	2.1690	3.0715	2.5075	2.5817	3.1324		2.5266	3.0827	1.7662
H12	2.9071	4.4348	2.7556	2.1424	2.1690	1.1008	3.1324	2.5817	2.5075	3.0715	2.5266		1.7662	3.0827
H13	2.9071	4.4348	2.7556	2.1424	2.1690	1.1008	2.5817	3.1324	3.0715	2.5075	3.0827	1.7662		2.5266
H14	4.4348	2.9071	2.1424	2.7556	1.1008	2.1690	2.5075	3.0715	3.1324	2.5817	1.7662	3.0827	2.5266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.556	Cl1	C4	H9	106.445
Cl1	C4	H10	106.445	Cl2	C3	C5	111.556
Cl2	C3	H7	106.445	Cl2	C3	H8	106.445
C3	C5	C6	111.401	C3	C5	H11	109.050
C3	C5	H14	109.050	C4	C6	C5	111.401
C4	C6	H12	109.050	C4	C6	H13	109.050
C5	C3	H7	111.757	C5	C3	H8	111.757
C5	C6	H12	110.262	C5	C6	H13	110.262
C6	C4	H9	111.757	C6	C4	H10	111.757
C6	C5	H11	110.262	C6	C5	H14	110.262
H7	C3	H8	108.587	H9	C4	H10	108.587
H11	C5	H14	106.690	H12	C6	H13	106.690

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

using model chemistry: B1B95/cc-pVDZ

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	-0.133
2	Cl	-0.133
3	C	-0.079
4	C	-0.079
5	C	-0.040
6	C	-0.040
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.045
12	H	0.045
13	H	0.045
14	H	0.045

	x	y	z
x	8.265	1.325	0.000
y	1.325	13.347	0.000
z	0.000	0.000	7.136

<r²>	515.795
(<r²>)^1/2	22.711

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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