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	hartrees
Energy at 0K	-1075.235457
Energy at 298.15K	-1075.244799
Nuclear repulsion energy	327.690330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	2942	0.00
2	A_g	3170	2886	0.00
3	A_g	1617	1472	0.00
4	A_g	1615	1471	0.00
5	A_g	1537	1399	0.00
6	A_g	1415	1288	0.00
7	A_g	1153	1050	0.00
8	A_g	1100	1002	0.00
9	A_g	807	734	0.00
10	A_g	356	324	0.00
11	A_g	236	215	0.00
12	A_u	3290	2995	27.42
13	A_u	3217	2929	30.74
14	A_u	1430	1302	0.55
15	A_u	1225	1115	0.62
16	A_u	972	885	0.31
17	A_u	795	724	2.69
18	A_u	113	103	1.26
19	A_u	63	58	6.35
20	B_g	3287	2993	0.00
21	B_g	3195	2909	0.00
22	B_g	1439	1310	0.00
23	B_g	1368	1245	0.00
24	B_g	1171	1066	0.00
25	B_g	837	762	0.00
26	B_g	161	146	0.00
27	B_u	3232	2943	51.79
28	B_u	3175	2891	26.73
29	B_u	1631	1485	7.71
30	B_u	1614	1469	1.76
31	B_u	1480	1348	64.86
32	B_u	1347	1226	21.27
33	B_u	1095	997	14.36
34	B_u	781	711	113.07
35	B_u	447	407	17.21
36	B_u	110	100	5.58

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.396	-3.396	0.000
Cl2	0.396	3.396	0.000
C3	-0.530	1.856	0.000
C4	0.530	-1.856	0.000
C5	0.396	0.654	0.000
C6	-0.396	-0.654	0.000
H7	-1.155	1.880	0.878
H8	-1.155	1.880	-0.878
H9	1.155	-1.880	-0.878
H10	1.155	-1.880	0.878
H11	1.039	0.703	-0.871
H12	-1.039	-0.703	-0.871
H13	-1.039	-0.703	0.871
H14	1.039	0.703	0.871

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8371	5.2533	1.7963	4.1266	2.7411	5.4013	5.4013	2.3393	2.3393	4.4287	2.9025	2.9025	4.4287
Cl2	6.8371		1.7963	5.2533	2.7411	4.1266	2.3393	2.3393	5.4013	5.4013	2.9025	4.4287	4.4287	2.9025
C3	5.2533	1.7963		3.8602	1.5167	2.5140	1.0779	1.0779	4.1908	4.1908	2.1330	2.7506	2.7506	2.1330
C4	1.7963	5.2533	3.8602		2.5140	1.5167	4.1908	4.1908	1.0779	1.0779	2.7506	2.1330	2.1330	2.7506
C5	4.1266	2.7411	1.5167	2.5140		1.5295	2.1623	2.1623	2.7871	2.7871	1.0841	2.1585	2.1585	1.0841
C6	2.7411	4.1266	2.5140	1.5167	1.5295		2.7871	2.7871	2.1623	2.1623	2.1585	1.0841	1.0841	2.1585
H7	5.4013	2.3393	1.0779	4.1908	2.1623	2.7871		1.7558	4.7484	4.4119	3.0425	3.1212	2.5849	2.4893
H8	5.4013	2.3393	1.0779	4.1908	2.1623	2.7871	1.7558		4.4119	4.7484	2.4893	2.5849	3.1212	3.0425
H9	2.3393	5.4013	4.1908	1.0779	2.7871	2.1623	4.7484	4.4119		1.7558	2.5849	2.4893	3.0425	3.1212
H10	2.3393	5.4013	4.1908	1.0779	2.7871	2.1623	4.4119	4.7484	1.7558		3.1212	3.0425	2.4893	2.5849
H11	4.4287	2.9025	2.1330	2.7506	1.0841	2.1585	3.0425	2.4893	2.5849	3.1212		2.5084	3.0544	1.7428
H12	2.9025	4.4287	2.7506	2.1330	2.1585	1.0841	3.1212	2.5849	2.4893	3.0425	2.5084		1.7428	3.0544
H13	2.9025	4.4287	2.7506	2.1330	2.1585	1.0841	2.5849	3.1212	3.0425	2.4893	3.0544	1.7428		2.5084
H14	4.4287	2.9025	2.1330	2.7506	1.0841	2.1585	2.4893	3.0425	3.1212	2.5849	1.7428	3.0544	2.5084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.388	Cl1	C4	H9	106.257
Cl1	C4	H10	106.257	Cl2	C3	C5	111.388
Cl2	C3	H7	106.257	Cl2	C3	H8	106.257
C3	C5	C6	111.235	C3	C5	H11	109.068
C3	C5	H14	109.068	C4	C6	C5	111.235
C4	C6	H12	109.068	C4	C6	H13	109.068
C5	C3	H7	111.787	C5	C3	H8	111.787
C5	C6	H12	110.187	C5	C6	H13	110.187
C6	C4	H9	111.787	C6	C4	H10	111.787
C6	C5	H11	110.187	C6	C5	H14	110.187
H7	C3	H8	109.066	H9	C4	H10	109.066
H11	C5	H14	106.988	H12	C6	H13	106.988

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

using model chemistry: HF/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	-0.391
2	Cl	-0.391
3	C	-0.336
4	C	-0.336
5	C	-0.370
6	C	-0.370
7	H	0.251
8	H	0.251
9	H	0.251
10	H	0.251
11	H	0.298
12	H	0.298
13	H	0.298
14	H	0.298

	x	y	z
x	10.020	1.111	0.000
y	1.111	14.858	0.000
z	0.000	0.000	9.098

<r²>	516.885
(<r²>)^1/2	22.735

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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