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	hartrees
Energy at 0K	-1075.192244
Energy at 298.15K	-1075.201582
Nuclear repulsion energy	327.141035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	2947	0.00
2	A_g	3178	2887	0.00
3	A_g	1617	1469	0.00
4	A_g	1614	1466	0.00
5	A_g	1541	1400	0.00
6	A_g	1422	1292	0.00
7	A_g	1156	1051	0.00
8	A_g	1104	1003	0.00
9	A_g	808	734	0.00
10	A_g	355	322	0.00
11	A_g	237	215	0.00
12	A_u	3306	3003	37.20
13	A_u	3228	2933	33.80
14	A_u	1432	1301	2.91
15	A_u	1231	1119	2.57
16	A_u	974	885	0.94
17	A_u	798	725	3.14
18	A_u	112	102	1.34
19	A_u	64	58	6.76
20	B_g	3304	3001	0.00
21	B_g	3207	2914	0.00
22	B_g	1440	1308	0.00
23	B_g	1368	1243	0.00
24	B_g	1176	1068	0.00
25	B_g	839	762	0.00
26	B_g	161	146	0.00
27	B_u	3244	2948	56.83
28	B_u	3183	2892	30.61
29	B_u	1629	1480	6.21
30	B_u	1612	1465	1.65
31	B_u	1486	1350	82.85
32	B_u	1351	1227	21.50
33	B_u	1098	998	13.53
34	B_u	782	710	126.76
35	B_u	448	407	17.60
36	B_u	110	100	6.25

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.397	-3.401	0.000
Cl2	0.397	3.401	0.000
C3	-0.531	1.858	0.000
C4	0.531	-1.858	0.000
C5	0.397	0.655	0.000
C6	-0.397	-0.655	0.000
H7	-1.155	1.884	0.880
H8	-1.155	1.884	-0.880
H9	1.155	-1.884	-0.880
H10	1.155	-1.884	0.880
H11	1.040	0.704	-0.873
H12	-1.040	-0.704	-0.873
H13	-1.040	-0.704	0.873
H14	1.040	0.704	0.873

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8484	5.2611	1.8002	4.1332	2.7459	5.4109	5.4109	2.3421	2.3421	4.4359	2.9075	2.9075	4.4359
Cl2	6.8484		1.8002	5.2611	2.7459	4.1332	2.3421	2.3421	5.4109	5.4109	2.9075	4.4359	4.4359	2.9075
C3	5.2611	1.8002		3.8651	1.5190	2.5170	1.0795	1.0795	4.1973	4.1973	2.1363	2.7542	2.7542	2.1363
C4	1.8002	5.2611	3.8651		2.5170	1.5190	4.1973	4.1973	1.0795	1.0795	2.7542	2.1363	2.1363	2.7542
C5	4.1332	2.7459	1.5190	2.5170		1.5319	2.1659	2.1659	2.7920	2.7920	1.0860	2.1620	2.1620	1.0860
C6	2.7459	4.1332	2.5170	1.5190	1.5319		2.7920	2.7920	2.1659	2.1659	2.1620	1.0860	1.0860	2.1620
H7	5.4109	2.3421	1.0795	4.1973	2.1659	2.7920		1.7607	4.7567	4.4188	3.0474	3.1277	2.5897	2.4921
H8	5.4109	2.3421	1.0795	4.1973	2.1659	2.7920	1.7607		4.4188	4.7567	2.4921	2.5897	3.1277	3.0474
H9	2.3421	5.4109	4.1973	1.0795	2.7920	2.1659	4.7567	4.4188		1.7607	2.5897	2.4921	3.0474	3.1277
H10	2.3421	5.4109	4.1973	1.0795	2.7920	2.1659	4.4188	4.7567	1.7607		3.1277	3.0474	2.4921	2.5897
H11	4.4359	2.9075	2.1363	2.7542	1.0860	2.1620	3.0474	2.4921	2.5897	3.1277		2.5117	3.0595	1.7468
H12	2.9075	4.4359	2.7542	2.1363	2.1620	1.0860	3.1277	2.5897	2.4921	3.0474	2.5117		1.7468	3.0595
H13	2.9075	4.4359	2.7542	2.1363	2.1620	1.0860	2.5897	3.1277	3.0474	2.4921	3.0595	1.7468		2.5117
H14	4.4359	2.9075	2.1363	2.7542	1.0860	2.1620	2.4921	3.0474	3.1277	2.5897	1.7468	3.0595	2.5117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.362	Cl1	C4	H9	106.129
Cl1	C4	H10	106.129	Cl2	C3	C5	111.362
Cl2	C3	H7	106.129	Cl2	C3	H8	106.129
C3	C5	C6	111.179	C3	C5	H11	109.057
C3	C5	H14	109.057	C4	C6	C5	111.179
C4	C6	H12	109.057	C4	C6	H13	109.057
C5	C3	H7	111.813	C5	C3	H8	111.813
C5	C6	H12	110.184	C5	C6	H13	110.184
C6	C4	H9	111.813	C6	C4	H10	111.813
C6	C5	H11	110.184	C6	C5	H14	110.184
H7	C3	H8	109.284	H9	C4	H10	109.284
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/6-311G**

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	-0.155
2	Cl	-0.155
3	C	-0.199
4	C	-0.199
5	C	-0.190
6	C	-0.190
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121

	x	y	z
x	8.093	1.630	0.000
y	1.630	13.184	0.000
z	0.000	0.000	6.855

<r²>	519.028
(<r²>)^1/2	22.782

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

using model chemistry: HF/6-311G**

States and conformations

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