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	hartrees
Energy at 0K	-1070.709601
Energy at 298.15K	-1070.718718
HF Energy	-1070.077788
Nuclear repulsion energy	323.899249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	2985	0.00
2	A_g	3095	2944	0.00
3	A_g	1586	1509	0.00
4	A_g	1580	1503	0.00
5	A_g	1434	1364	0.00
6	A_g	1364	1297	0.00
7	A_g	1071	1019	0.00
8	A_g	1025	975	0.00
9	A_g	750	713	0.00
10	A_g	340	323	0.00
11	A_g	225	214	0.00
12	A_u	3204	3048	17.39
13	A_u	3156	3003	11.01
14	A_u	1392	1324	1.87
15	A_u	1199	1141	1.24
16	A_u	949	903	1.04
17	A_u	771	734	6.00
18	A_u	115	109	1.59
19	A_u	61	58	5.51
20	B_g	3202	3046	0.00
21	B_g	3137	2984	0.00
22	B_g	1394	1327	0.00
23	B_g	1330	1265	0.00
24	B_g	1130	1075	0.00
25	B_g	819	779	0.00
26	B_g	157	149	0.00
27	B_u	3138	2986	26.99
28	B_u	3103	2952	11.03
29	B_u	1598	1520	10.58
30	B_u	1576	1499	3.92
31	B_u	1414	1345	54.18
32	B_u	1308	1244	6.63
33	B_u	1011	962	19.57
34	B_u	729	693	63.14
35	B_u	428	407	16.34
36	B_u	105	100	5.09

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.445	-3.136	0.000
Cl2	-1.445	3.136	0.000
C3	-1.441	1.314	0.000
C4	1.441	-1.314	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	-1.981	0.997	0.893
H8	-1.981	0.997	-0.893
H9	1.981	-0.997	-0.893
H10	1.981	-0.997	0.893
H11	0.523	1.151	-0.887
H12	-0.523	-1.151	-0.887
H13	-0.523	-1.151	0.887
H14	0.523	1.151	0.887

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9061	5.3041	1.8220	4.1706	2.7673	5.4426	5.4426	2.3791	2.3791	4.4739	2.9330	2.9330	4.4739
Cl2	6.9061		1.8220	5.3041	2.7673	4.1706	2.3791	2.3791	5.4426	5.4426	2.9330	4.4739	4.4739	2.9330
C3	5.3041	1.8220		3.9002	1.5379	2.5387	1.0910	1.0910	4.2250	4.2250	2.1612	2.7758	2.7758	2.1612
C4	1.8220	5.3041	3.9002		2.5387	1.5379	4.2250	4.2250	1.0910	1.0910	2.7758	2.1612	2.1612	2.7758
C5	4.1706	2.7673	1.5379	2.5387		1.5521	2.1845	2.1845	2.8049	2.8049	1.0959	2.1849	2.1849	1.0959
C6	2.7673	4.1706	2.5387	1.5379	1.5521		2.8049	2.8049	2.1845	2.1845	2.1849	1.0959	1.0959	2.1849
H7	5.4426	2.3791	1.0910	4.2250	2.1845	2.8049		1.7864	4.7823	4.4361	3.0766	3.1479	2.5962	2.5092
H8	5.4426	2.3791	1.0910	4.2250	2.1845	2.8049	1.7864		4.4361	4.7823	2.5092	2.5962	3.1479	3.0766
H9	2.3791	5.4426	4.2250	1.0910	2.8049	2.1845	4.7823	4.4361		1.7864	2.5962	2.5092	3.0766	3.1479
H10	2.3791	5.4426	4.2250	1.0910	2.8049	2.1845	4.4361	4.7823	1.7864		3.1479	3.0766	2.5092	2.5962
H11	4.4739	2.9330	2.1612	2.7758	1.0959	2.1849	3.0766	2.5092	2.5962	3.1479		2.5286	3.0888	1.7740
H12	2.9330	4.4739	2.7758	2.1612	2.1849	1.0959	3.1479	2.5962	2.5092	3.0766	2.5286		1.7740	3.0888
H13	2.9330	4.4739	2.7758	2.1612	2.1849	1.0959	2.5962	3.1479	3.0766	2.5092	3.0888	1.7740		2.5286
H14	4.4739	2.9330	2.1612	2.7758	1.0959	2.1849	2.5092	3.0766	3.1479	2.5962	1.7740	3.0888	2.5286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.617	Cl1	C4	H9	106.817
Cl1	C4	H10	106.817	Cl2	C3	C5	110.617
Cl2	C3	H7	106.817	Cl2	C3	H8	106.817
C3	C5	C6	110.482	C3	C5	H11	109.124
C3	C5	H14	109.124	C4	C6	C5	110.482
C4	C6	H12	109.124	C4	C6	H13	109.124
C5	C3	H7	111.248	C5	C3	H8	111.248
C5	C6	H12	110.001	C5	C6	H13	110.001
C6	C4	H9	111.248	C6	C4	H10	111.248
C6	C5	H11	110.001	C6	C5	H14	110.001
H7	C3	H8	109.906	H9	C4	H10	109.906
H11	C5	H14	108.060	H12	C6	H13	108.060

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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