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	hartrees
Energy at 0K	-1151.104591
Energy at 298.15K	-1151.108820
HF Energy	-1150.671098
Nuclear repulsion energy	449.496251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3102	0.00
2	A_g	1621	1555	0.00
3	A_g	1200	1151	0.00
4	A_g	1112	1067	0.00
5	A_g	759	728	0.00
6	A_g	331	317	0.00
7	A_u	979	940	0.00
8	A_u	422	405	0.00
9	B_1g	836	803	0.00
10	B_1u	3218	3087	0.98
11	B_1u	1514	1452	99.31
12	B_1u	1112	1067	104.33
13	B_1u	1033	991	44.79
14	B_1u	550	528	31.89
15	B_2g	963	924	0.00
16	B_2g	711	682	0.00
17	B_2g	298	286	0.00
18	B_2u	3232	3100	1.12
19	B_2u	1426	1368	6.52
20	B_2u	1334	1280	0.00
21	B_2u	1126	1080	5.83
22	B_2u	220	211	0.91
23	B_3g	3219	3088	0.00
24	B_3g	1617	1552	0.00
25	B_3g	1324	1270	0.00
26	B_3g	640	614	0.00
27	B_3g	354	339	0.00
28	B_3u	844	810	53.13
29	B_3u	499	478	16.95
30	B_3u	102	98	0.45

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.140	1.241
H10	-2.140	1.241
H11	-2.140	-1.241
H12	2.140	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7589	1.3892	1.3892	2.4010	2.4010	1.7437	4.5027	2.1443	2.1443	3.3830	3.3830
C2	2.7589		2.4010	2.4010	1.3892	1.3892	4.5027	1.7437	3.3830	3.3830	2.1443	2.1443
C3	1.3892	2.4010		2.4179	2.7890	1.3900	2.7125	4.0050	1.0791	3.3930	3.8680	2.1480
C4	1.3892	2.4010	2.4179		1.3900	2.7890	2.7125	4.0050	3.3930	1.0791	2.1480	3.8680
C5	2.4010	1.3892	2.7890	1.3900		2.4179	4.0050	2.7125	3.8680	2.1480	1.0791	3.3930
C6	2.4010	1.3892	1.3900	2.7890	2.4179		4.0050	2.7125	2.1480	3.8680	3.3930	1.0791
Cl7	1.7437	4.5027	2.7125	2.7125	4.0050	4.0050		6.2464	2.8500	2.8500	4.8604	4.8604
Cl8	4.5027	1.7437	4.0050	4.0050	2.7125	2.7125	6.2464		4.8604	4.8604	2.8500	2.8500
H9	2.1443	3.3830	1.0791	3.3930	3.8680	2.1480	2.8500	4.8604		4.2797	4.9471	2.4816
H10	2.1443	3.3830	3.3930	1.0791	2.1480	3.8680	2.8500	4.8604	4.2797		2.4816	4.9471
H11	3.3830	2.1443	3.8680	2.1480	1.0791	3.3930	4.8604	2.8500	4.9471	2.4816		4.2797
H12	3.3830	2.1443	2.1480	3.8680	3.3930	1.0791	4.8604	2.8500	2.4816	4.9471	4.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.516	C1	C3	H9	120.099
C1	C4	C5	119.516	C1	C4	H10	120.099
C2	C5	C4	119.516	C2	C5	H11	120.099
C2	C6	C3	119.516	C2	C6	H12	120.099
C3	C1	C4	120.967	C3	C1	Cl7	119.516
C3	C6	H12	120.384	C4	C1	Cl7	119.516
C4	C5	H11	120.384	C5	C2	C6	120.967
C5	C2	Cl8	119.516	C5	C4	H10	120.384
C6	C2	Cl8	119.516	C6	C3	H9	120.384

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.074
2	C	0.074
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	Cl	-0.117
8	Cl	-0.117
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147

<r²>	463.438
(<r²>)^1/2	21.528

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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