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	hartrees
Energy at 0K	-1077.785578
Energy at 298.15K	-1077.794566
HF Energy	-1077.785578
Nuclear repulsion energy	325.684828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3076	2976	0.00
2	A_g	3027	2929	0.00
3	A_g	1495	1446	0.00
4	A_g	1492	1443	0.00
5	A_g	1391	1345	0.00
6	A_g	1297	1254	0.00
7	A_g	1079	1044	0.00
8	A_g	1023	990	0.00
9	A_g	737	713	0.00
10	A_g	329	319	0.00
11	A_g	219	212	0.00
12	A_u	3132	3031	18.90
13	A_u	3075	2975	18.94
14	A_u	1321	1278	0.65
15	A_u	1130	1093	0.92
16	A_u	903	873	0.52
17	A_u	746	722	3.83
18	A_u	105	102	1.06
19	A_u	58	56	5.25
20	B_g	3131	3029	0.00
21	B_g	3055	2956	0.00
22	B_g	1331	1288	0.00
23	B_g	1261	1220	0.00
24	B_g	1073	1039	0.00
25	B_g	783	757	0.00
26	B_g	146	142	0.00
27	B_u	3078	2978	39.18
28	B_u	3035	2937	17.78
29	B_u	1513	1464	8.39
30	B_u	1489	1440	1.07
31	B_u	1351	1308	53.05
32	B_u	1243	1203	13.50
33	B_u	1026	992	20.50
34	B_u	717	693	81.34
35	B_u	412	399	16.68
36	B_u	102	99	4.74

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.417	0.000
Cl2	0.398	3.417	0.000
C3	-0.527	1.863	0.000
C4	0.527	-1.863	0.000
C5	0.398	0.656	0.000
C6	-0.398	-0.656	0.000
H7	-1.159	1.883	0.885
H8	-1.159	1.883	-0.885
H9	1.159	-1.883	-0.885
H10	1.159	-1.883	0.885
H11	1.045	0.704	-0.877
H12	-1.045	-0.704	-0.877
H13	-1.045	-0.704	0.877
H14	1.045	0.704	0.877

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8810	5.2818	1.8091	4.1508	2.7610	5.4269	5.4269	2.3581	2.3581	4.4541	2.9243	2.9243	4.4541
Cl2	6.8810		1.8091	5.2818	2.7610	4.1508	2.3581	2.3581	5.4269	5.4269	2.9243	4.4541	4.4541	2.9243
C3	5.2818	1.8091		3.8720	1.5203	2.5225	1.0869	1.0869	4.2015	4.2015	2.1414	2.7617	2.7617	2.1414
C4	1.8091	5.2818	3.8720		2.5225	1.5203	4.2015	4.2015	1.0869	1.0869	2.7617	2.1414	2.1414	2.7617
C5	4.1508	2.7610	1.5203	2.5225		1.5351	2.1699	2.1699	2.7942	2.7942	1.0915	2.1686	2.1686	1.0915
C6	2.7610	4.1508	2.5225	1.5203	1.5351		2.7942	2.7942	2.1699	2.1699	2.1686	1.0915	1.0915	2.1686
H7	5.4269	2.3581	1.0869	4.2015	2.1699	2.7942		1.7691	4.7619	4.4211	3.0579	3.1317	2.5891	2.4993
H8	5.4269	2.3581	1.0869	4.2015	2.1699	2.7942	1.7691		4.4211	4.7619	2.4993	2.5891	3.1317	3.0579
H9	2.3581	5.4269	4.2015	1.0869	2.7942	2.1699	4.7619	4.4211		1.7691	2.5891	2.4993	3.0579	3.1317
H10	2.3581	5.4269	4.2015	1.0869	2.7942	2.1699	4.4211	4.7619	1.7691		3.1317	3.0579	2.4993	2.5891
H11	4.4541	2.9243	2.1414	2.7617	1.0915	2.1686	3.0579	2.4993	2.5891	3.1317		2.5205	3.0712	1.7548
H12	2.9243	4.4541	2.7617	2.1414	2.1686	1.0915	3.1317	2.5891	2.4993	3.0579	2.5205		1.7548	3.0712
H13	2.9243	4.4541	2.7617	2.1414	2.1686	1.0915	2.5891	3.1317	3.0579	2.4993	3.0712	1.7548		2.5205
H14	4.4541	2.9243	2.1414	2.7617	1.0915	2.1686	2.4993	3.0579	3.1317	2.5891	1.7548	3.0712	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.761	Cl1	C4	H9	106.344
Cl1	C4	H10	106.344	Cl2	C3	C5	111.761
Cl2	C3	H7	106.344	Cl2	C3	H8	106.344
C3	C5	C6	111.302	C3	C5	H11	109.049
C3	C5	H14	109.049	C4	C6	C5	111.302
C4	C6	H12	109.049	C4	C6	H13	109.049
C5	C3	H7	111.585	C5	C3	H8	111.585
C5	C6	H12	110.166	C5	C6	H13	110.166
C6	C4	H9	111.585	C6	C4	H10	111.585
C6	C5	H11	110.166	C6	C5	H14	110.166
H7	C3	H8	108.943	H9	C4	H10	108.943
H11	C5	H14	107.000	H12	C6	H13	107.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.326
2	Cl	-0.326
3	C	-0.259
4	C	-0.259
5	C	-0.123
6	C	-0.123
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.193
12	H	0.193
13	H	0.193
14	H	0.193

	x	y	z
x	10.767	1.093	0.000
y	1.093	16.407	0.000
z	0.000	0.000	9.750

<r²>	522.381
(<r²>)^1/2	22.856

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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