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	hartrees
Energy at 0K	-1074.576558
Energy at 298.15K	-1074.585513
HF Energy	-1074.576558
Nuclear repulsion energy	329.348751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3006	2971	0.00
2	A_g	2962	2928	0.00
3	A_g	1421	1405	0.00
4	A_g	1418	1401	0.00
5	A_g	1344	1329	0.00
6	A_g	1245	1230	0.00
7	A_g	1100	1088	0.00
8	A_g	1051	1039	0.00
9	A_g	773	765	0.00
10	A_g	326	322	0.00
11	A_g	222	219	0.00
12	A_u	3066	3031	12.62
13	A_u	3020	2985	9.53
14	A_u	1267	1252	1.78
15	A_u	1086	1073	2.38
16	A_u	872	862	0.89
17	A_u	736	728	6.08
18	A_u	106	105	0.70
19	A_u	59	58	4.92
20	B_g	3065	3030	0.00
21	B_g	3000	2965	0.00
22	B_g	1269	1255	0.00
23	B_g	1214	1200	0.00
24	B_g	1035	1023	0.00
25	B_g	764	755	0.00
26	B_g	150	148	0.00
27	B_u	3006	2972	34.34
28	B_u	2972	2938	12.40
29	B_u	1437	1421	16.80
30	B_u	1416	1400	2.05
31	B_u	1297	1283	71.24
32	B_u	1188	1174	5.94
33	B_u	1062	1050	21.60
34	B_u	747	739	65.89
35	B_u	415	411	12.65
36	B_u	98	97	4.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.403	-3.367	0.000
Cl2	0.403	3.367	0.000
C3	-0.513	1.842	0.000
C4	0.513	-1.842	0.000
C5	0.403	0.646	0.000
C6	-0.403	-0.646	0.000
H7	-1.151	1.837	0.893
H8	-1.151	1.837	-0.893
H9	1.151	-1.837	-0.893
H10	1.151	-1.837	0.893
H11	1.045	0.691	-0.893
H12	-1.045	-0.691	-0.893
H13	-1.045	-0.691	0.893
H14	1.045	0.691	0.893

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.7828	5.2109	1.7790	4.0935	2.7213	5.3331	5.3331	2.3569	2.3569	4.4010	2.8934	2.8934	4.4010
Cl2	6.7828		1.7790	5.2109	2.7213	4.0935	2.3569	2.3569	5.3331	5.3331	2.8934	4.4010	4.4010	2.8934
C3	5.2109	1.7790		3.8249	1.5067	2.4908	1.0975	1.0975	4.1358	4.1358	2.1335	2.7388	2.7388	2.1335
C4	1.7790	5.2109	3.8249		2.4908	1.5067	4.1358	4.1358	1.0975	1.0975	2.7388	2.1335	2.1335	2.7388
C5	4.0935	2.7213	1.5067	2.4908		1.5227	2.1520	2.1520	2.7427	2.7427	1.1013	2.1642	2.1642	1.1013
C6	2.7213	4.0935	2.4908	1.5067	1.5227		2.7427	2.7427	2.1520	2.1520	2.1642	1.1013	1.1013	2.1642
H7	5.3331	2.3569	1.0975	4.1358	2.1520	2.7427		1.7854	4.6892	4.3359	3.0542	3.0973	2.5305	2.4776
H8	5.3331	2.3569	1.0975	4.1358	2.1520	2.7427	1.7854		4.3359	4.6892	2.4776	2.5305	3.0973	3.0542
H9	2.3569	5.3331	4.1358	1.0975	2.7427	2.1520	4.6892	4.3359		1.7854	2.5305	2.4776	3.0542	3.0973
H10	2.3569	5.3331	4.1358	1.0975	2.7427	2.1520	4.3359	4.6892	1.7854		3.0973	3.0542	2.4776	2.5305
H11	4.4010	2.8934	2.1335	2.7388	1.1013	2.1642	3.0542	2.4776	2.5305	3.0973		2.5067	3.0782	1.7866
H12	2.8934	4.4010	2.7388	2.1335	2.1642	1.1013	3.0973	2.5305	2.4776	3.0542	2.5067		1.7866	3.0782
H13	2.8934	4.4010	2.7388	2.1335	2.1642	1.1013	2.5305	3.0973	3.0542	2.4776	3.0782	1.7866		2.5067
H14	4.4010	2.8934	2.1335	2.7388	1.1013	2.1642	2.4776	3.0542	3.0973	2.5305	1.7866	3.0782	2.5067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.570	Cl1	C4	H9	107.680
Cl1	C4	H10	107.680	Cl2	C3	C5	111.570
Cl2	C3	H7	107.680	Cl2	C3	H8	107.680
C3	C5	C6	110.614	C3	C5	H11	108.785
C3	C5	H14	108.785	C4	C6	C5	110.614
C4	C6	H12	108.785	C4	C6	H13	108.785
C5	C3	H7	110.468	C5	C3	H8	110.468
C5	C6	H12	110.100	C5	C6	H13	110.100
C6	C4	H9	110.468	C6	C4	H10	110.468
C6	C5	H11	110.100	C6	C5	H14	110.100
H7	C3	H8	108.867	H9	C4	H10	108.867
H11	C5	H14	108.405	H12	C6	H13	108.405

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

using model chemistry: SVWN/TZVP

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	-0.080
2	Cl	-0.080
3	C	-0.356
4	C	-0.356
5	C	-0.356
6	C	-0.356
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185

	x	y	z
x	9.362	1.249	0.000
y	1.249	14.648	0.000
z	0.000	0.000	8.335

<r²>	508.310
(<r²>)^1/2	22.546

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

using model chemistry: SVWN/TZVP

States and conformations

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