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	hartrees
Energy at 0K	-1151.169563
Energy at 298.15K	-1151.173794
HF Energy	-1150.673666
Nuclear repulsion energy	450.042027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3101	0.00
2	A_g	1620	1554	0.00
3	A_g	1197	1148	0.00
4	A_g	1115	1069	0.00
5	A_g	759	728	0.00
6	A_g	331	318	0.00
7	A_u	987	947	0.00
8	A_u	411	394	0.00
9	B_1g	844	810	0.00
10	B_1u	3214	3083	0.87
11	B_1u	1510	1449	99.51
12	B_1u	1112	1067	101.96
13	B_1u	1034	992	46.60
14	B_1u	551	529	31.95
15	B_2g	966	927	0.00
16	B_2g	701	673	0.00
17	B_2g	300	288	0.00
18	B_2u	3229	3098	0.69
19	B_2u	1424	1366	6.52
20	B_2u	1337	1282	0.03
21	B_2u	1123	1078	5.76
22	B_2u	221	212	0.81
23	B_3g	3213	3083	0.00
24	B_3g	1616	1551	0.00
25	B_3g	1321	1268	0.00
26	B_3g	640	614	0.00
27	B_3g	355	341	0.00
28	B_3u	852	817	48.67
29	B_3u	500	480	18.53
30	B_3u	103	99	0.44

Atom	y (Å)	z (Å)
C1	0.000	1.377
C2	0.000	-1.377
C3	1.208	0.694
C4	-1.208	0.694
C5	-1.208	-0.694
C6	1.208	-0.694
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.137	1.240
H10	-2.137	1.240
H11	-2.137	-1.240
H12	2.137	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7549	1.3874	1.3874	2.3979	2.3979	1.7418	4.4967	2.1417	2.1417	3.3795	3.3795
C2	2.7549		2.3979	2.3979	1.3874	1.3874	4.4967	1.7418	3.3795	3.3795	2.1417	2.1417
C3	1.3874	2.3979		2.4150	2.7857	1.3885	2.7090	4.0001	1.0783	3.3891	3.8640	2.1464
C4	1.3874	2.3979	2.4150		1.3885	2.7857	2.7090	4.0001	3.3891	1.0783	2.1464	3.8640
C5	2.3979	1.3874	2.7857	1.3885		2.4150	4.0001	2.7090	3.8640	2.1464	1.0783	3.3891
C6	2.3979	1.3874	1.3885	2.7857	2.4150		4.0001	2.7090	2.1464	3.8640	3.3891	1.0783
Cl7	1.7418	4.4967	2.7090	2.7090	4.0001	4.0001		6.2386	2.8458	2.8458	4.8553	4.8553
Cl8	4.4967	1.7418	4.0001	4.0001	2.7090	2.7090	6.2386		4.8553	4.8553	2.8458	2.8458
H9	2.1417	3.3795	1.0783	3.3891	3.8640	2.1464	2.8458	4.8553		4.2746	4.9423	2.4806
H10	2.1417	3.3795	3.3891	1.0783	2.1464	3.8640	2.8458	4.8553	4.2746		2.4806	4.9423
H11	3.3795	2.1417	3.8640	2.1464	1.0783	3.3891	4.8553	2.8458	4.9423	2.4806		4.2746
H12	3.3795	2.1417	2.1464	3.8640	3.3891	1.0783	4.8553	2.8458	2.4806	4.9423	4.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.500	C1	C3	H9	120.075
C1	C4	C5	119.500	C1	C4	H10	120.075
C2	C5	C4	119.500	C2	C5	H11	120.075
C2	C6	C3	119.500	C2	C6	H12	120.075
C3	C1	C4	121.000	C3	C1	Cl7	119.500
C3	C6	H12	120.425	C4	C1	Cl7	119.500
C4	C5	H11	120.425	C5	C2	C6	121.000
C5	C2	Cl8	119.500	C5	C4	H10	120.425
C6	C2	Cl8	119.500	C6	C3	H9	120.425

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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