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	hartrees
Energy at 0K	-1077.535582
Energy at 298.15K	-1077.544583
Nuclear repulsion energy	326.008222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	2977	0.00
2	A_g	3046	2940	0.00
3	A_g	1467	1416	0.00
4	A_g	1463	1411	0.00
5	A_g	1388	1339	0.00
6	A_g	1272	1227	0.00
7	A_g	1098	1060	0.00
8	A_g	1054	1017	0.00
9	A_g	768	741	0.00
10	A_g	329	317	0.00
11	A_g	223	216	0.00
12	A_u	3154	3043	24.51
13	A_u	3106	2997	16.37
14	A_u	1304	1258	1.16
15	A_u	1113	1074	1.32
16	A_u	892	861	0.67
17	A_u	751	725	5.41
18	A_u	105	101	1.19
19	A_u	57	55	4.65
20	B_g	3151	3041	0.00
21	B_g	3087	2979	0.00
22	B_g	1313	1267	0.00
23	B_g	1244	1200	0.00
24	B_g	1058	1021	0.00
25	B_g	778	751	0.00
26	B_g	150	145	0.00
27	B_u	3086	2978	42.78
28	B_u	3052	2946	19.25
29	B_u	1480	1428	6.70
30	B_u	1462	1410	1.41
31	B_u	1333	1286	53.66
32	B_u	1215	1172	13.52
33	B_u	1053	1016	17.46
34	B_u	743	717	77.22
35	B_u	418	404	14.67
36	B_u	99	96	4.38

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.420	-3.124	0.000
Cl2	-1.420	3.124	0.000
C3	-1.413	1.320	0.000
C4	1.413	-1.320	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	-1.974	1.010	0.893
H8	-1.974	1.010	-0.893
H9	1.974	-1.010	-0.893
H10	1.974	-1.010	0.893
H11	0.537	1.147	-0.885
H12	-0.537	-1.147	-0.885
H13	-0.537	-1.147	0.885
H14	0.537	1.147	0.885

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8631	5.2703	1.8037	4.1406	2.7529	5.4225	5.4225	2.3612	2.3612	4.4504	2.9188	2.9188	4.4504
Cl2	6.8631		1.8037	5.2703	2.7529	4.1406	2.3612	2.3612	5.4225	5.4225	2.9188	4.4504	4.4504	2.9188
C3	5.2703	1.8037		3.8674	1.5178	2.5192	1.0993	1.0993	4.2068	4.2068	2.1482	2.7638	2.7638	2.1482
C4	1.8037	5.2703	3.8674		2.5192	1.5178	4.2068	4.2068	1.0993	1.0993	2.7638	2.1482	2.1482	2.7638
C5	4.1406	2.7529	1.5178	2.5192		1.5309	2.1803	2.1803	2.8009	2.8009	1.1031	2.1748	2.1748	1.1031
C6	2.7529	4.1406	2.5192	1.5178	1.5309		2.8009	2.8009	2.1803	2.1803	2.1748	1.1031	1.1031	2.1748
H7	5.4225	2.3612	1.0993	4.2068	2.1803	2.8009		1.7853	4.7806	4.4347	3.0797	3.1426	2.5918	2.5151
H8	5.4225	2.3612	1.0993	4.2068	2.1803	2.8009	1.7853		4.4347	4.7806	2.5151	2.5918	3.1426	3.0797
H9	2.3612	5.4225	4.2068	1.0993	2.8009	2.1803	4.7806	4.4347		1.7853	2.5918	2.5151	3.0797	3.1426
H10	2.3612	5.4225	4.2068	1.0993	2.8009	2.1803	4.4347	4.7806	1.7853		3.1426	3.0797	2.5151	2.5918
H11	4.4504	2.9188	2.1482	2.7638	1.1031	2.1748	3.0797	2.5151	2.5918	3.1426		2.5337	3.0902	1.7691
H12	2.9188	4.4504	2.7638	2.1482	2.1748	1.1031	3.1426	2.5918	2.5151	3.0797	2.5337		1.7691	3.0902
H13	2.9188	4.4504	2.7638	2.1482	2.1748	1.1031	2.5918	3.1426	3.0797	2.5151	3.0902	1.7691		2.5337
H14	4.4504	2.9188	2.1482	2.7638	1.1031	2.1748	2.5151	3.0797	3.1426	2.5918	1.7691	3.0902	2.5337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.665	Cl1	C4	H9	106.300
Cl1	C4	H10	106.300	Cl2	C3	C5	111.665
Cl2	C3	H7	106.300	Cl2	C3	H8	106.300
C3	C5	C6	111.444	C3	C5	H11	109.071
C3	C5	H14	109.071	C4	C6	C5	111.444
C4	C6	H12	109.071	C4	C6	H13	109.071
C5	C3	H7	111.840	C5	C3	H8	111.840
C5	C6	H12	110.252	C5	C6	H13	110.252
C6	C4	H9	111.840	C6	C4	H10	111.840
C6	C5	H11	110.252	C6	C5	H14	110.252
H7	C3	H8	108.581	H9	C4	H10	108.581
H11	C5	H14	106.620	H12	C6	H13	106.620

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

using model chemistry: B3PW91/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	-0.137
2	Cl	-0.137
3	C	-0.101
4	C	-0.101
5	C	-0.060
6	C	-0.060
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.056
12	H	0.056
13	H	0.056
14	H	0.056

<r²>	519.547
(<r²>)^1/2	22.794

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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