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	hartrees
Energy at 0K	-1077.112469
Energy at 298.15K	-1077.121552
HF Energy	-1076.854833
Nuclear repulsion energy	326.155995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	2973	0.00
2	A_g	3084	2928	0.00
3	A_g	1542	1463	0.00
4	A_g	1540	1461	0.00
5	A_g	1436	1363	0.00
6	A_g	1341	1272	0.00
7	A_g	1107	1051	0.00
8	A_g	1058	1004	0.00
9	A_g	776	736	0.00
10	A_g	336	319	0.00
11	A_g	225	214	0.00
12	A_u	3195	3033	28.52
13	A_u	3141	2981	20.00
14	A_u	1354	1285	2.05
15	A_u	1165	1106	1.65
16	A_u	926	879	0.81
17	A_u	762	724	4.08
18	A_u	111	105	1.16
19	A_u	61	58	5.45
20	B_g	3193	3031	0.00
21	B_g	3123	2964	0.00
22	B_g	1359	1290	0.00
23	B_g	1297	1231	0.00
24	B_g	1112	1056	0.00
25	B_g	800	759	0.00
26	B_g	156	149	0.00
27	B_u	3133	2974	42.86
28	B_u	3091	2934	19.38
29	B_u	1558	1479	5.66
30	B_u	1536	1458	1.12
31	B_u	1397	1326	71.31
32	B_u	1272	1208	11.00
33	B_u	1056	1002	17.45
34	B_u	752	714	77.99
35	B_u	425	403	14.99
36	B_u	104	99	5.00

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.406	-3.419	0.000
Cl2	0.406	3.419	0.000
C3	-0.512	1.880	0.000
C4	0.512	-1.880	0.000
C5	0.406	0.657	0.000
C6	-0.406	-0.657	0.000
H7	-1.149	1.882	0.885
H8	-1.149	1.882	-0.885
H9	1.149	-1.882	-0.885
H10	1.149	-1.882	0.885
H11	1.049	0.702	-0.884
H12	-1.049	-0.702	-0.884
H13	-1.049	-0.702	0.884
H14	1.049	0.702	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8865	5.2999	1.7925	4.1560	2.7627	5.4254	5.4254	2.3595	2.3595	4.4586	2.9292	2.9292	4.4586
Cl2	6.8865		1.7925	5.2999	2.7627	4.1560	2.3595	2.3595	5.4254	5.4254	2.9292	4.4586	4.4586	2.9292
C3	5.2999	1.7925		3.8962	1.5293	2.5384	1.0908	1.0908	4.2060	4.2060	2.1459	2.7808	2.7808	2.1459
C4	1.7925	5.2999	3.8962		2.5384	1.5293	4.2060	4.2060	1.0908	1.0908	2.7808	2.1459	2.1459	2.7808
C5	4.1560	2.7627	1.5293	2.5384		1.5441	2.1689	2.1689	2.7889	2.7889	1.0939	2.1778	2.1778	1.0939
C6	2.7627	4.1560	2.5384	1.5293	1.5441		2.7889	2.7889	2.1689	2.1689	2.1778	1.0939	1.0939	2.1778
H7	5.4254	2.3595	1.0908	4.2060	2.1689	2.7889		1.7701	4.7519	4.4099	3.0585	3.1326	2.5852	2.4949
H8	5.4254	2.3595	1.0908	4.2060	2.1689	2.7889	1.7701		4.4099	4.7519	2.4949	2.5852	3.1326	3.0585
H9	2.3595	5.4254	4.2060	1.0908	2.7889	2.1689	4.7519	4.4099		1.7701	2.5852	2.4949	3.0585	3.1326
H10	2.3595	5.4254	4.2060	1.0908	2.7889	2.1689	4.4099	4.7519	1.7701		3.1326	3.0585	2.4949	2.5852
H11	4.4586	2.9292	2.1459	2.7808	1.0939	2.1778	3.0585	2.4949	2.5852	3.1326		2.5234	3.0814	1.7684
H12	2.9292	4.4586	2.7808	2.1459	2.1778	1.0939	3.1326	2.5852	2.4949	3.0585	2.5234		1.7684	3.0814
H13	2.9292	4.4586	2.7808	2.1459	2.1778	1.0939	2.5852	3.1326	3.0585	2.4949	3.0814	1.7684		2.5234
H14	4.4586	2.9292	2.1459	2.7808	1.0939	2.1778	2.4949	3.0585	3.1326	2.5852	1.7684	3.0814	2.5234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	112.305	Cl1	C4	H9	107.326
Cl1	C4	H10	107.326	Cl2	C3	C5	112.305
Cl2	C3	H7	107.326	Cl2	C3	H8	107.326
C3	C5	C6	111.366	C3	C5	H11	108.641
C3	C5	H14	108.641	C4	C6	C5	111.366
C4	C6	H12	108.641	C4	C6	H13	108.641
C5	C3	H7	110.631	C5	C3	H8	110.631
C5	C6	H12	110.121	C5	C6	H13	110.121
C6	C4	H9	110.631	C6	C4	H10	110.631
C6	C5	H11	110.121	C6	C5	H14	110.121
H7	C3	H8	108.455	H9	C4	H10	108.455
H11	C5	H14	107.863	H12	C6	H13	107.863

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

using model chemistry: B2PLYP/6-31G*

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	-0.092
2	Cl	-0.092
3	C	-0.376
4	C	-0.376
5	C	-0.288
6	C	-0.288
7	H	0.204
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174

	x	y	z
x	7.790	1.395	0.000
y	1.395	12.731	0.000
z	0.000	0.000	6.938

<r²>	520.172
(<r²>)^1/2	22.807

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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