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	hartrees
Energy at 0K	-1077.590240
Energy at 298.15K	-1077.599120
HF Energy	-1077.590240
Nuclear repulsion energy	324.157540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3036	2983	0.00
2	A_g	2994	2943	0.00
3	A_g	1470	1445	0.00
4	A_g	1466	1441	0.00
5	A_g	1365	1342	0.00
6	A_g	1282	1260	0.00
7	A_g	1061	1043	0.00
8	A_g	1007	989	0.00
9	A_g	713	701	0.00
10	A_g	325	319	0.00
11	A_g	218	214	0.00
12	A_u	3103	3049	34.61
13	A_u	3053	3000	21.90
14	A_u	1299	1277	2.26
15	A_u	1115	1096	2.12
16	A_u	892	877	0.84
17	A_u	739	726	3.73
18	A_u	101	99	0.94
19	A_u	56	55	5.66
20	B_g	3101	3047	0.00
21	B_g	3034	2982	0.00
22	B_g	1307	1285	0.00
23	B_g	1240	1219	0.00
24	B_g	1060	1042	0.00
25	B_g	772	759	0.00
26	B_g	148	145	0.00
27	B_u	3037	2985	56.46
28	B_u	3002	2950	24.69
29	B_u	1485	1459	6.38
30	B_u	1464	1439	0.79
31	B_u	1333	1310	75.58
32	B_u	1221	1200	13.70
33	B_u	1009	992	26.11
34	B_u	694	682	90.62
35	B_u	408	401	21.96
36	B_u	101	99	5.21

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.404	-3.431	0.000
Cl2	0.404	3.431	0.000
C3	-0.529	1.864	0.000
C4	0.529	-1.864	0.000
C5	0.404	0.657	0.000
C6	-0.404	-0.657	0.000
H7	-1.164	1.885	0.893
H8	-1.164	1.885	-0.893
H9	1.164	-1.885	-0.893
H10	1.164	-1.885	0.893
H11	1.056	0.702	-0.885
H12	-1.056	-0.702	-0.885
H13	-1.056	-0.702	0.885
H14	1.056	0.702	0.885

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9100	5.2973	1.8232	4.1671	2.7745	5.4442	5.4442	2.3759	2.3759	4.4719	2.9421	2.9421	4.4719
Cl2	6.9100		1.8232	5.2973	2.7745	4.1671	2.3759	2.3759	5.4442	5.4442	2.9421	4.4719	4.4719	2.9421
C3	5.2973	1.8232		3.8758	1.5255	2.5244	1.0959	1.0959	4.2095	4.2095	2.1547	2.7655	2.7655	2.1547
C4	1.8232	5.2973	3.8758		2.5244	1.5255	4.2095	4.2095	1.0959	1.0959	2.7655	2.1547	2.1547	2.7655
C5	4.1671	2.7745	1.5255	2.5244		1.5418	2.1822	2.1822	2.7993	2.7993	1.0999	2.1814	2.1814	1.0999
C6	2.7745	4.1671	2.5244	1.5255	1.5418		2.7993	2.7993	2.1822	2.1822	2.1814	1.0999	1.0999	2.1814
H7	5.4442	2.3759	1.0959	4.2095	2.1822	2.7993		1.7855	4.7770	4.4308	3.0796	3.1408	2.5895	2.5149
H8	5.4442	2.3759	1.0959	4.2095	2.1822	2.7993	1.7855		4.4308	4.7770	2.5149	2.5895	3.1408	3.0796
H9	2.3759	5.4442	4.2095	1.0959	2.7993	2.1822	4.7770	4.4308		1.7855	2.5895	2.5149	3.0796	3.1408
H10	2.3759	5.4442	4.2095	1.0959	2.7993	2.1822	4.4308	4.7770	1.7855		3.1408	3.0796	2.5149	2.5895
H11	4.4719	2.9421	2.1547	2.7655	1.0999	2.1814	3.0796	2.5149	2.5895	3.1408		2.5355	3.0918	1.7693
H12	2.9421	4.4719	2.7655	2.1547	2.1814	1.0999	3.1408	2.5895	2.5149	3.0796	2.5355		1.7693	3.0918
H13	2.9421	4.4719	2.7655	2.1547	2.1814	1.0999	2.5895	3.1408	3.0796	2.5149	3.0918	1.7693		2.5355
H14	4.4719	2.9421	2.1547	2.7655	1.0999	2.1814	2.5149	3.0796	3.1408	2.5895	1.7693	3.0918	2.5355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	112.069	Cl1	C4	H9	106.649
Cl1	C4	H10	106.649	Cl2	C3	C5	112.069
Cl2	C3	H7	106.649	Cl2	C3	H8	106.649
C3	C5	C6	111.269	C3	C5	H11	109.127
C3	C5	H14	109.127	C4	C6	C5	111.269
C4	C6	H12	109.127	C4	C6	H13	109.127
C5	C3	H7	111.294	C5	C3	H8	111.294
C5	C6	H12	110.142	C5	C6	H13	110.142
C6	C4	H9	111.294	C6	C4	H10	111.294
C6	C5	H11	110.142	C6	C5	H14	110.142
H7	C3	H8	108.643	H9	C4	H10	108.643
H11	C5	H14	106.924	H12	C6	H13	106.924

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

using model chemistry: B97D3/6-31+G**

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	0.031
2	Cl	0.031
3	C	-0.561
4	C	-0.561
5	C	-0.210
6	C	-0.210
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.171
12	H	0.171
13	H	0.171
14	H	0.171

	x	y	z
x	9.594	1.260	0.000
y	1.260	15.268	0.000
z	0.000	0.000	8.467

<r²>	526.273
(<r²>)^1/2	22.941

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

using model chemistry: B97D3/6-31+G**

States and conformations

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