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	hartrees
Energy at 0K	-1149.657087
Energy at 298.15K	-1149.661247
HF Energy	-1148.558748
Nuclear repulsion energy	445.852842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3078	0.00
2	A_g	1666	1579	0.00
3	A_g	1195	1132	0.00
4	A_g	1140	1080	0.00
5	A_g	763	723	0.00
6	A_g	333	315	0.00
7	A_u	967	916	0.00
8	A_u	413	391	0.00
9	B_1g	840	796	0.00
10	B_1u	3233	3062	1.58
11	B_1u	1528	1447	95.47
12	B_1u	1132	1072	83.96
13	B_1u	1025	971	40.60
14	B_1u	559	530	23.51
15	B_2g	933	884	0.00
16	B_2g	636	603	0.00
17	B_2g	299	283	0.00
18	B_2u	3248	3077	2.35
19	B_2u	1435	1360	5.87
20	B_2u	1276	1209	0.01
21	B_2u	1121	1062	5.30
22	B_2u	220	208	0.95
23	B_3g	3234	3064	0.00
24	B_3g	1649	1563	0.00
25	B_3g	1311	1242	0.00
26	B_3g	637	604	0.00
27	B_3g	353	334	0.00
28	B_3u	830	787	47.45
29	B_3u	487	461	15.25
30	B_3u	103	98	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.395
C2	0.000	-1.395
C3	1.220	0.702
C4	-1.220	0.702
C5	-1.220	-0.702
C6	1.220	-0.702
Cl7	0.000	3.146
Cl8	0.000	-3.146
H9	2.164	1.254
H10	-2.164	1.254
H11	-2.164	-1.254
H12	2.164	-1.254

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7902	1.4031	1.4031	2.4260	2.4260	1.7505	4.5407	2.1685	2.1685	3.4209	3.4209
C2	2.7902		2.4260	2.4260	1.4031	1.4031	4.5407	1.7505	3.4209	3.4209	2.1685	2.1685
C3	1.4031	2.4260		2.4397	2.8148	1.4038	2.7313	4.0363	1.0939	3.4286	3.9086	2.1722
C4	1.4031	2.4260	2.4397		1.4038	2.8148	2.7313	4.0363	3.4286	1.0939	2.1722	3.9086
C5	2.4260	1.4031	2.8148	1.4038		2.4397	4.0363	2.7313	3.9086	2.1722	1.0939	3.4286
C6	2.4260	1.4031	1.4038	2.8148	2.4397		4.0363	2.7313	2.1722	3.9086	3.4286	1.0939
Cl7	1.7505	4.5407	2.7313	2.7313	4.0363	4.0363		6.2912	2.8739	2.8739	4.9034	4.9034
Cl8	4.5407	1.7505	4.0363	4.0363	2.7313	2.7313	6.2912		4.9034	4.9034	2.8739	2.8739
H9	2.1685	3.4209	1.0939	3.4286	3.9086	2.1722	2.8739	4.9034		4.3279	5.0025	2.5089
H10	2.1685	3.4209	3.4286	1.0939	2.1722	3.9086	2.8739	4.9034	4.3279		2.5089	5.0025
H11	3.4209	2.1685	3.9086	2.1722	1.0939	3.4286	4.9034	2.8739	5.0025	2.5089		4.3279
H12	3.4209	2.1685	2.1722	3.9086	3.4286	1.0939	4.9034	2.8739	2.5089	5.0025	4.3279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.608	C1	C3	H9	120.052
C1	C4	C5	119.608	C1	C4	H10	120.052
C2	C5	C4	119.608	C2	C5	H11	120.052
C2	C6	C3	119.608	C2	C6	H12	120.052
C3	C1	C4	120.783	C3	C1	Cl7	119.608
C3	C6	H12	120.339	C4	C1	Cl7	119.608
C4	C5	H11	120.339	C5	C2	C6	120.783
C5	C2	Cl8	119.608	C5	C4	H10	120.339
C6	C2	Cl8	119.608	C6	C3	H9	120.339

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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