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	hartrees
Energy at 0K	-1150.938203
Energy at 298.15K	-1150.942391
HF Energy	-1150.579828
Nuclear repulsion energy	446.909729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3112	0.00
2	A_g	1636	1568	0.00
3	A_g	1188	1139	0.00
4	A_g	1122	1075	0.00
5	A_g	758	726	0.00
6	A_g	331	318	0.00
7	A_u	971	931	0.00
8	A_u	419	401	0.00
9	B_1g	833	799	0.00
10	B_1u	3231	3097	1.16
11	B_1u	1507	1445	104.83
12	B_1u	1113	1067	95.78
13	B_1u	1023	981	46.87
14	B_1u	552	529	32.08
15	B_2g	950	910	0.00
16	B_2g	684	656	0.00
17	B_2g	298	286	0.00
18	B_2u	3246	3111	1.26
19	B_2u	1427	1367	5.29
20	B_2u	1358	1302	0.22
21	B_2u	1117	1071	7.10
22	B_2u	221	212	0.97
23	B_3g	3233	3099	0.00
24	B_3g	1629	1561	0.00
25	B_3g	1303	1249	0.00
26	B_3g	637	611	0.00
27	B_3g	354	339	0.00
28	B_3u	834	799	42.69
29	B_3u	494	473	15.30
30	B_3u	103	98	0.47

Atom	y (Å)	z (Å)
C1	0.000	1.389
C2	0.000	-1.389
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.157	1.250
H10	-2.157	1.250
H11	-2.157	-1.250
H12	2.157	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7776	1.3982	1.3982	2.4163	2.4163	1.7510	4.5287	2.1610	2.1610	3.4080	3.4080
C2	2.7776		2.4163	2.4163	1.3982	1.3982	4.5287	1.7510	3.4080	3.4080	2.1610	2.1610
C3	1.3982	2.4163		2.4324	2.8056	1.3982	2.7270	4.0270	1.0899	3.4174	3.8955	2.1642
C4	1.3982	2.4163	2.4324		1.3982	2.8056	2.7270	4.0270	3.4174	1.0899	2.1642	3.8955
C5	2.4163	1.3982	2.8056	1.3982		2.4324	4.0270	2.7270	3.8955	2.1642	1.0899	3.4174
C6	2.4163	1.3982	1.3982	2.8056	2.4324		4.0270	2.7270	2.1642	3.8955	3.4174	1.0899
Cl7	1.7510	4.5287	2.7270	2.7270	4.0270	4.0270		6.2797	2.8673	2.8673	4.8911	4.8911
Cl8	4.5287	1.7510	4.0270	4.0270	2.7270	2.7270	6.2797		4.8911	4.8911	2.8673	2.8673
H9	2.1610	3.4080	1.0899	3.4174	3.8955	2.1642	2.8673	4.8911		4.3130	4.9854	2.5003
H10	2.1610	3.4080	3.4174	1.0899	2.1642	3.8955	2.8673	4.8911	4.3130		2.5003	4.9854
H11	3.4080	2.1610	3.8955	2.1642	1.0899	3.4174	4.8911	2.8673	4.9854	2.5003		4.3130
H12	3.4080	2.1610	2.1642	3.8955	3.4174	1.0899	4.8911	2.8673	2.5003	4.9854	4.3130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.558	C1	C3	H9	120.070
C1	C4	C5	119.558	C1	C4	H10	120.070
C2	C5	C4	119.558	C2	C5	H11	120.070
C2	C6	C3	119.558	C2	C6	H12	120.070
C3	C1	C4	120.883	C3	C1	Cl7	119.558
C3	C6	H12	120.372	C4	C1	Cl7	119.558
C4	C5	H11	120.372	C5	C2	C6	120.883
C5	C2	Cl8	119.558	C5	C4	H10	120.372
C6	C2	Cl8	119.558	C6	C3	H9	120.372

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

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