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	hartrees
Energy at 0K	-1075.156482
Energy at 298.15K	-1075.165815
Nuclear repulsion energy	326.671375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	2953	0.00
2	A_g	3193	2899	0.00
3	A_g	1601	1453	0.00
4	A_g	1596	1449	0.00
5	A_g	1533	1392	0.00
6	A_g	1397	1269	0.00
7	A_g	1160	1053	0.00
8	A_g	1110	1008	0.00
9	A_g	804	730	0.00
10	A_g	356	323	0.00
11	A_g	237	215	0.00
12	A_u	3321	3015	31.17
13	A_u	3247	2949	31.94
14	A_u	1419	1289	1.38
15	A_u	1210	1099	1.05
16	A_u	964	875	0.39
17	A_u	797	724	2.96
18	A_u	115	105	1.35
19	A_u	64	58	6.22
20	B_g	3319	3014	0.00
21	B_g	3227	2930	0.00
22	B_g	1427	1296	0.00
23	B_g	1355	1230	0.00
24	B_g	1157	1051	0.00
25	B_g	834	758	0.00
26	B_g	164	149	0.00
27	B_u	3253	2953	51.30
28	B_u	3195	2901	32.26
29	B_u	1610	1462	5.96
30	B_u	1596	1449	1.77
31	B_u	1467	1332	67.27
32	B_u	1327	1205	23.02
33	B_u	1106	1004	12.42
34	B_u	777	706	118.25
35	B_u	448	406	17.69
36	B_u	110	100	5.57

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.412	-3.122	0.000
Cl2	-1.412	3.122	0.000
C3	-1.414	1.319	0.000
C4	1.414	-1.319	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	-1.968	1.017	0.885
H8	-1.968	1.017	-0.885
H9	1.968	-1.017	-0.885
H10	1.968	-1.017	0.885
H11	0.530	1.143	-0.878
H12	-0.530	-1.143	-0.878
H13	-0.530	-1.143	0.878
H14	0.530	1.143	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8528	5.2639	1.8030	4.1359	2.7471	5.4164	5.4164	2.3505	2.3505	4.4430	2.9079	2.9079	4.4430
Cl2	6.8528		1.8030	5.2639	2.7471	4.1359	2.3505	2.3505	5.4164	5.4164	2.9079	4.4430	4.4430	2.9079
C3	5.2639	1.8030		3.8677	1.5187	2.5189	1.0869	1.0869	4.2047	4.2047	2.1401	2.7596	2.7596	2.1401
C4	1.8030	5.2639	3.8677		2.5189	1.5187	4.2047	4.2047	1.0869	1.0869	2.7596	2.1401	2.1401	2.7596
C5	4.1359	2.7471	1.5187	2.5189		1.5308	2.1725	2.1725	2.7987	2.7987	1.0926	2.1665	2.1665	1.0926
C6	2.7471	4.1359	2.5189	1.5187	1.5308		2.7987	2.7987	2.1725	2.1725	2.1665	1.0926	1.0926	2.1665
H7	5.4164	2.3505	1.0869	4.2047	2.1725	2.7987		1.7701	4.7710	4.4305	3.0598	3.1373	2.5951	2.5009
H8	5.4164	2.3505	1.0869	4.2047	2.1725	2.7987	1.7701		4.4305	4.7710	2.5009	2.5951	3.1373	3.0598
H9	2.3505	5.4164	4.2047	1.0869	2.7987	2.1725	4.7710	4.4305		1.7701	2.5951	2.5009	3.0598	3.1373
H10	2.3505	5.4164	4.2047	1.0869	2.7987	2.1725	4.4305	4.7710	1.7701		3.1373	3.0598	2.5009	2.5951
H11	4.4430	2.9079	2.1401	2.7596	1.0926	2.1665	3.0598	2.5009	2.5951	3.1373		2.5198	3.0711	1.7557
H12	2.9079	4.4430	2.7596	2.1401	2.1665	1.0926	3.1373	2.5951	2.5009	3.0598	2.5198		1.7557	3.0711
H13	2.9079	4.4430	2.7596	2.1401	2.1665	1.0926	2.5951	3.1373	3.0598	2.5009	3.0711	1.7557		2.5198
H14	4.4430	2.9079	2.1401	2.7596	1.0926	2.1665	2.5009	3.0598	3.1373	2.5951	1.7557	3.0711	2.5198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.301	Cl1	C4	H9	106.183
Cl1	C4	H10	106.183	Cl2	C3	C5	111.301
Cl2	C3	H7	106.183	Cl2	C3	H8	106.183
C3	C5	C6	111.377	C3	C5	H11	108.987
C3	C5	H14	108.987	C4	C6	C5	111.377
C4	C6	H12	108.987	C4	C6	H13	108.987
C5	C3	H7	111.913	C5	C3	H8	111.913
C5	C6	H12	110.226	C5	C6	H13	110.226
C6	C4	H9	111.913	C6	C4	H10	111.913
C6	C5	H11	110.226	C6	C5	H14	110.226
H7	C3	H8	109.028	H9	C4	H10	109.028
H11	C5	H14	106.921	H12	C6	H13	106.921

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

using model chemistry: HF/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	CHELPG
1	Cl	-0.178	-0.213
2	Cl	-0.178	-0.213
3	C	-0.032	-0.094
4	C	-0.032	-0.094
5	C	-0.059	0.137
6	C	-0.059	0.137
7	H	0.084	0.098
8	H	0.084	0.098
9	H	0.084	0.098
10	H	0.084	0.098
11	H	0.050	-0.013
12	H	0.050	-0.013
13	H	0.050	-0.013
14	H	0.050	-0.013

	x	y	z
x	7.896	-1.355	0.000
y	-1.355	12.671	0.000
z	0.000	0.000	6.862

<r²>	519.146
(<r²>)^1/2	22.785

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

using model chemistry: HF/cc-pVDZ

States and conformations

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