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	hartrees
Energy at 0K	-1075.217339
Energy at 298.15K	-1075.226676
Nuclear repulsion energy	327.961675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	2933	0.00
2	A_g	3170	2880	0.00
3	A_g	1617	1469	0.00
4	A_g	1615	1468	0.00
5	A_g	1535	1395	0.00
6	A_g	1414	1285	0.00
7	A_g	1152	1047	0.00
8	A_g	1101	1000	0.00
9	A_g	810	736	0.00
10	A_g	356	323	0.00
11	A_g	237	215	0.00
12	A_u	3288	2987	27.44
13	A_u	3218	2924	29.32
14	A_u	1429	1299	0.52
15	A_u	1224	1112	0.55
16	A_u	970	882	0.28
17	A_u	795	722	2.62
18	A_u	113	103	1.15
19	A_u	64	58	6.20
20	B_g	3285	2985	0.00
21	B_g	3196	2904	0.00
22	B_g	1438	1306	0.00
23	B_g	1367	1242	0.00
24	B_g	1170	1063	0.00
25	B_g	835	759	0.00
26	B_g	161	146	0.00
27	B_u	3229	2934	51.05
28	B_u	3175	2885	25.59
29	B_u	1631	1482	8.21
30	B_u	1613	1466	1.86
31	B_u	1479	1344	63.65
32	B_u	1345	1222	20.17
33	B_u	1095	995	14.29
34	B_u	784	712	111.67
35	B_u	448	407	16.39
36	B_u	111	101	5.39

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.392	0.000
Cl2	0.398	3.392	0.000
C3	-0.526	1.857	0.000
C4	0.526	-1.857	0.000
C5	0.398	0.653	0.000
C6	-0.398	-0.653	0.000
H7	-1.151	1.880	0.878
H8	-1.151	1.880	-0.878
H9	1.151	-1.880	-0.878
H10	1.151	-1.880	0.878
H11	1.040	0.700	-0.872
H12	-1.040	-0.700	-0.872
H13	-1.040	-0.700	0.872
H14	1.040	0.700	0.872

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8309	5.2510	1.7914	4.1231	2.7388	5.3976	5.3976	2.3360	2.3360	4.4243	2.9020	2.9020	4.4243
Cl2	6.8309		1.7914	5.2510	2.7388	4.1231	2.3360	2.3360	5.3976	5.3976	2.9020	4.4243	4.4243	2.9020
C3	5.2510	1.7914		3.8605	1.5173	2.5139	1.0781	1.0781	4.1892	4.1892	2.1336	2.7503	2.7503	2.1336
C4	1.7914	5.2510	3.8605		2.5139	1.5173	4.1892	4.1892	1.0781	1.0781	2.7503	2.1336	2.1336	2.7503
C5	4.1231	2.7388	1.5173	2.5139		1.5300	2.1620	2.1620	2.7850	2.7850	1.0841	2.1588	2.1588	1.0841
C6	2.7388	4.1231	2.5139	1.5173	1.5300		2.7850	2.7850	2.1620	2.1620	2.1588	1.0841	1.0841	2.1588
H7	5.3976	2.3360	1.0781	4.1892	2.1620	2.7850		1.7561	4.7455	4.4087	3.0425	3.1194	2.5823	2.4889
H8	5.3976	2.3360	1.0781	4.1892	2.1620	2.7850	1.7561		4.4087	4.7455	2.4889	2.5823	3.1194	3.0425
H9	2.3360	5.3976	4.1892	1.0781	2.7850	2.1620	4.7455	4.4087		1.7561	2.5823	2.4889	3.0425	3.1194
H10	2.3360	5.3976	4.1892	1.0781	2.7850	2.1620	4.4087	4.7455	1.7561		3.1194	3.0425	2.4889	2.5823
H11	4.4243	2.9020	2.1336	2.7503	1.0841	2.1588	3.0425	2.4889	2.5823	3.1194		2.5079	3.0545	1.7438
H12	2.9020	4.4243	2.7503	2.1336	2.1588	1.0841	3.1194	2.5823	2.4889	3.0425	2.5079		1.7438	3.0545
H13	2.9020	4.4243	2.7503	2.1336	2.1588	1.0841	2.5823	3.1194	3.0425	2.4889	3.0545	1.7438		2.5079
H14	4.4243	2.9020	2.1336	2.7503	1.0841	2.1588	2.4889	3.0425	3.1194	2.5823	1.7438	3.0545	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.468	Cl1	C4	H9	106.317
Cl1	C4	H10	106.317	Cl2	C3	C5	111.468
Cl2	C3	H7	106.317	Cl2	C3	H8	106.317
C3	C5	C6	111.168	C3	C5	H11	109.070
C3	C5	H14	109.070	C4	C6	C5	111.168
C4	C6	H12	109.070	C4	C6	H13	109.070
C5	C3	H7	111.697	C5	C3	H8	111.697
C5	C6	H12	110.176	C5	C6	H13	110.176
C6	C4	H9	111.697	C6	C4	H10	111.697
C6	C5	H11	110.176	C6	C5	H14	110.176
H7	C3	H8	109.057	H9	C4	H10	109.057
H11	C5	H14	107.079	H12	C6	H13	107.079

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.353
2	Cl	-0.353
3	C	-0.410
4	C	-0.410
5	C	0.109
6	C	0.109
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157

	x	y	z
x	9.812	1.113	0.000
y	1.113	14.674	0.000
z	0.000	0.000	8.948

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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