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	hartrees
Energy at 0K	-55.885922
Energy at 298.15K	-55.895109
Nuclear repulsion energy	125.852883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3313	2986	0.00
2	A_g	3244	2925	0.00
3	A_g	1644	1482	0.00
4	A_g	1628	1467	0.00
5	A_g	1542	1390	0.00
6	A_g	1428	1287	0.00
7	A_g	1171	1055	0.00
8	A_g	1112	1002	0.00
9	A_g	747	673	0.00
10	A_g	347	313	0.00
11	A_g	226	203	0.00
12	A_u	3402	3066	64.24
13	A_u	3311	2985	70.64
14	A_u	1433	1292	3.44
15	A_u	1218	1098	1.19
16	A_u	983	886	0.71
17	A_u	811	731	6.42
18	A_u	108	98	1.84
19	A_u	58	52	10.63
20	B_g	3400	3064	0.00
21	B_g	3288	2964	0.00
22	B_g	1445	1303	0.00
23	B_g	1360	1226	0.00
24	B_g	1163	1049	0.00
25	B_g	852	768	0.00
26	B_g	147	133	0.00
27	B_u	3314	2987	87.68
28	B_u	3247	2927	61.05
29	B_u	1652	1489	8.92
30	B_u	1626	1466	5.01
31	B_u	1490	1343	95.25
32	B_u	1376	1241	29.62
33	B_u	1115	1005	14.63
34	B_u	722	650	144.59
35	B_u	427	385	30.56
36	B_u	106	96	9.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.436	-3.190	0.000
Cl2	-1.436	3.190	0.000
C3	-1.437	1.312	0.000
C4	1.437	-1.312	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	-1.987	1.032	0.889
H8	-1.987	1.032	-0.889
H9	1.987	-1.032	-0.889
H10	1.987	-1.032	0.889
H11	0.524	1.151	-0.877
H12	-0.524	-1.151	-0.877
H13	-0.524	-1.151	0.877
H14	0.524	1.151	0.877

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9971	5.3413	1.8778	4.2177	2.8095	5.5076	5.5076	2.3982	2.3982	4.5220	2.9615	2.9615	4.5220
Cl2	6.9971		1.8778	5.3413	2.8095	4.2177	2.3982	2.3982	5.5076	5.5076	2.9615	4.5220	4.5220	2.9615
C3	5.3413	1.8778		3.8925	1.5342	2.5347	1.0820	1.0820	4.2439	4.2439	2.1548	2.7698	2.7698	2.1548
C4	1.8778	5.3413	3.8925		2.5347	1.5342	4.2439	4.2439	1.0820	1.0820	2.7698	2.1548	2.1548	2.7698
C5	4.2177	2.8095	1.5342	2.5347		1.5510	2.1918	2.1918	2.8292	2.8292	1.0887	2.1810	2.1810	1.0887
C6	2.8095	4.2177	2.5347	1.5342	1.5510		2.8292	2.8292	2.1918	2.1918	2.1810	1.0887	1.0887	2.1810
H7	5.5076	2.3982	1.0820	4.2439	2.1918	2.8292		1.7772	4.8178	4.4780	3.0723	3.1658	2.6278	2.5145
H8	5.5076	2.3982	1.0820	4.2439	2.1918	2.8292	1.7772		4.4780	4.8178	2.5145	2.6278	3.1658	3.0723
H9	2.3982	5.5076	4.2439	1.0820	2.8292	2.1918	4.8178	4.4780		1.7772	2.6278	2.5145	3.0723	3.1658
H10	2.3982	5.5076	4.2439	1.0820	2.8292	2.1918	4.4780	4.8178	1.7772		3.1658	3.0723	2.5145	2.6278
H11	4.5220	2.9615	2.1548	2.7698	1.0887	2.1810	3.0723	2.5145	2.6278	3.1658		2.5303	3.0787	1.7538
H12	2.9615	4.5220	2.7698	2.1548	2.1810	1.0887	3.1658	2.6278	2.5145	3.0723	2.5303		1.7538	3.0787
H13	2.9615	4.5220	2.7698	2.1548	2.1810	1.0887	2.6278	3.1658	3.0723	2.5145	3.0787	1.7538		2.5303
H14	4.5220	2.9615	2.1548	2.7698	1.0887	2.1810	2.5145	3.0723	3.1658	2.6278	1.7538	3.0787	2.5303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.454	Cl1	C4	H9	105.045
Cl1	C4	H10	105.045	Cl2	C3	C5	110.454
Cl2	C3	H7	105.045	Cl2	C3	H8	105.045
C3	C5	C6	110.482	C3	C5	H11	109.299
C3	C5	H14	109.299	C4	C6	C5	110.482
C4	C6	H12	109.299	C4	C6	H13	109.299
C5	C3	H7	112.665	C5	C3	H8	112.665
C5	C6	H12	110.196	C5	C6	H13	110.196
C6	C4	H9	112.665	C6	C4	H10	112.665
C6	C5	H11	110.196	C6	C5	H14	110.196
H7	C3	H8	110.422	H9	C4	H10	110.422
H11	C5	H14	107.305	H12	C6	H13	107.305

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

using model chemistry: HF/CEP-31G

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	-0.129
2	Cl	-0.129
3	C	-0.313
4	C	-0.313
5	C	-0.089
6	C	-0.089
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.104
12	H	0.104
13	H	0.104
14	H	0.104

	x	y	z
x	6.643	-1.476	0.000
y	-1.476	13.649	0.000
z	0.000	0.000	5.438

<r²>	276.054
(<r²>)^1/2	16.615

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

using model chemistry: HF/CEP-31G

States and conformations

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