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	hartrees
Energy at 0K	-1145.068769
Energy at 298.15K
HF Energy	-1144.852212
Nuclear repulsion energy	441.618903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3261	0.00
2	A_g	1598	1598	0.00
3	A_g	1243	1243	0.00
4	A_g	1103	1103	0.00
5	A_g	750	750	0.00
6	A_g	321	321	0.00
7	A_u	1007	1007	0.00
8	A_u	439	439	0.00
9	B_1g	860	860	0.00
10	B_1u	3246	3246	0.18
11	B_1u	1537	1537	86.48
12	B_1u	1111	1111	104.03
13	B_1u	1065	1065	70.34
14	B_1u	506	506	37.62
15	B_2g	994	994	0.00
16	B_2g	742	742	0.00
17	B_2g	301	301	0.00
18	B_2u	3259	3259	0.02
19	B_2u	1434	1434	8.77
20	B_2u	1313	1313	2.24
21	B_2u	1148	1148	3.59
22	B_2u	203	203	1.93
23	B_3g	3246	3246	0.00
24	B_3g	1615	1615	0.00
25	B_3g	1375	1375	0.00
26	B_3g	669	669	0.00
27	B_3g	334	334	0.00
28	B_3u	868	868	74.70
29	B_3u	507	507	27.53
30	B_3u	103	103	1.06

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.217	0.700
C4	-1.217	0.700
C5	-1.217	-0.700
C6	1.217	-0.700
Cl7	0.000	3.203
Cl8	0.000	-3.203
H9	2.146	1.252
H10	-2.146	1.252
H11	-2.146	-1.252
H12	2.146	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7413	1.3895	1.3895	2.4015	2.4015	1.8320	4.5733	2.1493	2.1493	3.3886	3.3886
C2	2.7413		2.4015	2.4015	1.3895	1.3895	4.5733	1.8320	3.3886	3.3886	2.1493	2.1493
C3	1.3895	2.4015		2.4337	2.8074	1.3995	2.7830	4.0877	1.0808	3.4078	3.8881	2.1614
C4	1.3895	2.4015	2.4337		1.3995	2.8074	2.7830	4.0877	3.4078	1.0808	2.1614	3.8881
C5	2.4015	1.3895	2.8074	1.3995		2.4337	4.0877	2.7830	3.8881	2.1614	1.0808	3.4078
C6	2.4015	1.3895	1.3995	2.8074	2.4337		4.0877	2.7830	2.1614	3.8881	3.4078	1.0808
Cl7	1.8320	4.5733	2.7830	2.7830	4.0877	4.0877		6.4053	2.9002	2.9002	4.9444	4.9444
Cl8	4.5733	1.8320	4.0877	4.0877	2.7830	2.7830	6.4053		4.9444	4.9444	2.9002	2.9002
H9	2.1493	3.3886	1.0808	3.4078	3.8881	2.1614	2.9002	4.9444		4.2920	4.9688	2.5035
H10	2.1493	3.3886	3.4078	1.0808	2.1614	3.8881	2.9002	4.9444	4.2920		2.5035	4.9688
H11	3.3886	2.1493	3.8881	2.1614	1.0808	3.4078	4.9444	2.9002	4.9688	2.5035		4.2920
H12	3.3886	2.1493	2.1614	3.8881	3.4078	1.0808	4.9444	2.9002	2.5035	4.9688	4.2920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.870	C1	C3	H9	120.416
C1	C4	C5	118.870	C1	C4	H10	120.416
C2	C5	C4	118.870	C2	C5	H11	120.416
C2	C6	C3	118.870	C2	C6	H12	120.416
C3	C1	C4	122.260	C3	C1	Cl7	118.870
C3	C6	H12	120.713	C4	C1	Cl7	118.870
C4	C5	H11	120.713	C5	C2	C6	122.260
C5	C2	Cl8	118.870	C5	C4	H10	120.713
C6	C2	Cl8	118.870	C6	C3	H9	120.713

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G

States and conformations

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