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	hartrees
Energy at 0K	-1075.943863
Energy at 298.15K	-1075.953034
HF Energy	-1075.102077
Nuclear repulsion energy	327.203595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3153	2960	0.00
2	A_g	3105	2915	0.00
3	A_g	1557	1462	0.00
4	A_g	1553	1458	0.00
5	A_g	1467	1377	0.00
6	A_g	1360	1277	0.00
7	A_g	1130	1060	0.00
8	A_g	1086	1019	0.00
9	A_g	817	767	0.00
10	A_g	344	323	0.00
11	A_g	231	216	0.00
12	A_u	3215	3018	25.68
13	A_u	3162	2968	18.06
14	A_u	1367	1283	2.29
15	A_u	1183	1110	1.73
16	A_u	938	881	0.68
17	A_u	764	717	4.03
18	A_u	108	102	1.18
19	A_u	63	59	5.32
20	B_g	3213	3016	0.00
21	B_g	3144	2951	0.00
22	B_g	1369	1285	0.00
23	B_g	1313	1233	0.00
24	B_g	1134	1064	0.00
25	B_g	807	758	0.00
26	B_g	159	149	0.00
27	B_u	3154	2960	37.68
28	B_u	3112	2921	18.30
29	B_u	1571	1475	7.54
30	B_u	1550	1454	2.06
31	B_u	1422	1335	64.82
32	B_u	1283	1205	6.13
33	B_u	1084	1017	13.21
34	B_u	789	741	61.08
35	B_u	436	409	10.53
36	B_u	106	100	4.88

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.399	-3.395	0.000
Cl2	0.399	3.395	0.000
C3	-0.527	1.860	0.000
C4	0.527	-1.860	0.000
C5	0.399	0.654	0.000
C6	-0.399	-0.654	0.000
H7	-1.163	1.870	0.887
H8	-1.163	1.870	-0.887
H9	1.163	-1.870	-0.887
H10	1.163	-1.870	0.887
H11	1.050	0.700	-0.881
H12	-1.050	-0.700	-0.881
H13	-1.050	-0.700	0.881
H14	1.050	0.700	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8358	5.2562	1.7920	4.1260	2.7410	5.3934	5.3934	2.3556	2.3556	4.4316	2.9087	2.9087	4.4316
Cl2	6.8358		1.7920	5.2562	2.7410	4.1260	2.3556	2.3556	5.3934	5.3934	2.9087	4.4316	4.4316	2.9087
C3	5.2562	1.7920		3.8666	1.5210	2.5169	1.0913	1.0913	4.1902	4.1902	2.1466	2.7573	2.7573	2.1466
C4	1.7920	5.2562	3.8666		2.5169	1.5210	4.1902	4.1902	1.0913	1.0913	2.7573	2.1466	2.1466	2.7573
C5	4.1260	2.7410	1.5210	2.5169		1.5316	2.1695	2.1695	2.7820	2.7820	1.0960	2.1696	2.1696	1.0960
C6	2.7410	4.1260	2.5169	1.5210	1.5316		2.7820	2.7820	2.1695	2.1695	2.1696	1.0960	1.0960	2.1696
H7	5.3934	2.3556	1.0913	4.1902	2.1695	2.7820		1.7735	4.7483	4.4047	3.0643	3.1213	2.5727	2.5032
H8	5.3934	2.3556	1.0913	4.1902	2.1695	2.7820	1.7735		4.4047	4.7483	2.5032	2.5727	3.1213	3.0643
H9	2.3556	5.3934	4.1902	1.0913	2.7820	2.1695	4.7483	4.4047		1.7735	2.5727	2.5032	3.0643	3.1213
H10	2.3556	5.3934	4.1902	1.0913	2.7820	2.1695	4.4047	4.7483	1.7735		3.1213	3.0643	2.5032	2.5727
H11	4.4316	2.9087	2.1466	2.7573	1.0960	2.1696	3.0643	2.5032	2.5727	3.1213		2.5235	3.0774	1.7615
H12	2.9087	4.4316	2.7573	2.1466	2.1696	1.0960	3.1213	2.5727	2.5032	3.0643	2.5235		1.7615	3.0774
H13	2.9087	4.4316	2.7573	2.1466	2.1696	1.0960	2.5727	3.1213	3.0643	2.5032	3.0774	1.7615		2.5235
H14	4.4316	2.9087	2.1466	2.7573	1.0960	2.1696	2.5032	3.0643	3.1213	2.5727	1.7615	3.0774	2.5235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.392	Cl1	C4	H9	107.043
Cl1	C4	H10	107.043	Cl2	C3	C5	111.392
Cl2	C3	H7	107.043	Cl2	C3	H8	107.043
C3	C5	C6	111.080	C3	C5	H11	109.143
C3	C5	H14	109.143	C4	C6	C5	111.080
C4	C6	H12	109.143	C4	C6	H13	109.143
C5	C3	H7	111.237	C5	C3	H8	111.237
C5	C6	H12	110.212	C5	C6	H13	110.212
C6	C4	H9	111.237	C6	C4	H10	111.237
C6	C5	H11	110.212	C6	C5	H14	110.212
H7	C3	H8	108.693	H9	C4	H10	108.693
H11	C5	H14	106.950	H12	C6	H13	106.950

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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