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	hartrees
Energy at 0K	-1149.602428
Energy at 298.15K	-1149.606519
HF Energy	-1148.508053
Nuclear repulsion energy	448.288141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3287	3094	0.00
2	A_g	1685	1586	0.00
3	A_g	1228	1156	0.00
4	A_g	1146	1079	0.00
5	A_g	774	728	0.00
6	A_g	335	315	0.00
7	A_u	939	884	0.00
8	A_u	410	386	0.00
9	B_1g	836	787	0.00
10	B_1u	3271	3079	2.33
11	B_1u	1558	1467	90.23
12	B_1u	1149	1082	89.87
13	B_1u	1036	975	48.44
14	B_1u	563	530	23.21
15	B_2g	901	848	0.00
16	B_2g	553	521	0.00
17	B_2g	298	280	0.00
18	B_2u	3285	3093	4.62
19	B_2u	1460	1375	6.03
20	B_2u	1278	1203	0.11
21	B_2u	1150	1082	3.00
22	B_2u	223	210	1.05
23	B_3g	3272	3080	0.00
24	B_3g	1665	1568	0.00
25	B_3g	1345	1266	0.00
26	B_3g	646	608	0.00
27	B_3g	360	339	0.00
28	B_3u	815	767	54.44
29	B_3u	483	455	11.52
30	B_3u	103	97	0.60

Atom	y (Å)	z (Å)
C1	0.000	1.386
C2	0.000	-1.386
C3	1.213	0.698
C4	-1.213	0.698
C5	-1.213	-0.698
C6	1.213	-0.698
Cl7	0.000	3.131
Cl8	0.000	-3.131
H9	2.146	1.243
H10	-2.146	1.243
H11	-2.146	-1.243
H12	2.146	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7726	1.3947	1.3947	2.4110	2.4110	1.7445	4.5171	2.1508	2.1508	3.3941	3.3941
C2	2.7726		2.4110	2.4110	1.3947	1.3947	4.5171	1.7445	3.3941	3.3941	2.1508	2.1508
C3	1.3947	2.4110		2.4256	2.7981	1.3950	2.7188	4.0158	1.0811	3.4028	3.8792	2.1535
C4	1.3947	2.4110	2.4256		1.3950	2.7981	2.7188	4.0158	3.4028	1.0811	2.1535	3.8792
C5	2.4110	1.3947	2.7981	1.3950		2.4256	4.0158	2.7188	3.8792	2.1535	1.0811	3.4028
C6	2.4110	1.3947	1.3950	2.7981	2.4256		4.0158	2.7188	2.1535	3.8792	3.4028	1.0811
Cl7	1.7445	4.5171	2.7188	2.7188	4.0158	4.0158		6.2616	2.8580	2.8580	4.8721	4.8721
Cl8	4.5171	1.7445	4.0158	4.0158	2.7188	2.7188	6.2616		4.8721	4.8721	2.8580	2.8580
H9	2.1508	3.3941	1.0811	3.4028	3.8792	2.1535	2.8580	4.8721		4.2920	4.9603	2.4865
H10	2.1508	3.3941	3.4028	1.0811	2.1535	3.8792	2.8580	4.8721	4.2920		2.4865	4.9603
H11	3.3941	2.1508	3.8792	2.1535	1.0811	3.4028	4.8721	2.8580	4.9603	2.4865		4.2920
H12	3.3941	2.1508	2.1535	3.8792	3.4028	1.0811	4.8721	2.8580	2.4865	4.9603	4.2920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.593	C1	C3	H9	120.088
C1	C4	C5	119.593	C1	C4	H10	120.088
C2	C5	C4	119.593	C2	C5	H11	120.088
C2	C6	C3	119.593	C2	C6	H12	120.088
C3	C1	C4	120.814	C3	C1	Cl7	119.593
C3	C6	H12	120.319	C4	C1	Cl7	119.593
C4	C5	H11	120.319	C5	C2	C6	120.814
C5	C2	Cl8	119.593	C5	C4	H10	120.319
C6	C2	Cl8	119.593	C6	C3	H9	120.319

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: QCISD/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 C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)