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	hartrees
Energy at 0K	-1149.706088
Energy at 298.15K	-1149.710127
HF Energy	-1148.569119
Nuclear repulsion energy	446.173410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3147	0.00
2	A_g	1606	1556	0.00
3	A_g	1181	1145	0.00
4	A_g	1121	1086	0.00
5	A_g	748	725	0.00
6	A_g	327	317	0.00
7	A_u	925	896	0.00
8	A_u	405	393	0.00
9	B_1g	810	785	0.00
10	B_1u	3231	3132	0.49
11	B_1u	1467	1422	98.21
12	B_1u	1108	1074	80.36
13	B_1u	998	967	60.80
14	B_1u	555	538	23.61
15	B_2g	881	854	0.00
16	B_2g	577	559	0.00
17	B_2g	297	288	0.00
18	B_2u	3246	3146	0.33
19	B_2u	1480	1434	0.16
20	B_2u	1385	1343	5.05
21	B_2u	1105	1071	6.48
22	B_2u	219	212	0.76
23	B_3g	3233	3134	0.00
24	B_3g	1602	1552	0.00
25	B_3g	1281	1241	0.00
26	B_3g	619	600	0.00
27	B_3g	348	338	0.00
28	B_3u	807	782	51.04
29	B_3u	473	458	18.42
30	B_3u	101	98	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.392
C2	0.000	-1.392
C3	1.223	0.702
C4	-1.223	0.702
C5	-1.223	-0.702
C6	1.223	-0.702
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.163	1.257
H10	-2.163	1.257
H11	-2.163	-1.257
H12	2.163	-1.257

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7830	1.4036	1.4036	2.4246	2.4246	1.7485	4.5316	2.1672	2.1672	3.4194	3.4194
C2	2.7830		2.4246	2.4246	1.4036	1.4036	4.5316	1.7485	3.4194	3.4194	2.1672	2.1672
C3	1.4036	2.4246		2.4455	2.8201	1.4045	2.7273	4.0322	1.0916	3.4308	3.9117	2.1731
C4	1.4036	2.4246	2.4455		1.4045	2.8201	2.7273	4.0322	3.4308	1.0916	2.1731	3.9117
C5	2.4246	1.4036	2.8201	1.4045		2.4455	4.0322	2.7273	3.9117	2.1731	1.0916	3.4308
C6	2.4246	1.4036	1.4045	2.8201	2.4455		4.0322	2.7273	2.1731	3.9117	3.4308	1.0916
Cl7	1.7485	4.5316	2.7273	2.7273	4.0322	4.0322		6.2801	2.8679	2.8679	4.9002	4.9002
Cl8	4.5316	1.7485	4.0322	4.0322	2.7273	2.7273	6.2801		4.9002	4.9002	2.8679	2.8679
H9	2.1672	3.4194	1.0916	3.4308	3.9117	2.1731	2.8679	4.9002		4.3259	5.0033	2.5138
H10	2.1672	3.4194	3.4308	1.0916	2.1731	3.9117	2.8679	4.9002	4.3259		2.5138	5.0033
H11	3.4194	2.1672	3.9117	2.1731	1.0916	3.4308	4.9002	2.8679	5.0033	2.5138		4.3259
H12	3.4194	2.1672	2.1731	3.9117	3.4308	1.0916	4.9002	2.8679	2.5138	5.0033	4.3259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.411	C1	C3	H9	120.052
C1	C4	C5	119.411	C1	C4	H10	120.052
C2	C5	C4	119.411	C2	C5	H11	120.052
C2	C6	C3	119.411	C2	C6	H12	120.052
C3	C1	C4	121.178	C3	C1	Cl7	119.411
C3	C6	H12	120.537	C4	C1	Cl7	119.411
C4	C5	H11	120.537	C5	C2	C6	121.178
C5	C2	Cl8	119.411	C5	C4	H10	120.537
C6	C2	Cl8	119.411	C6	C3	H9	120.537

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVDZ

States and conformations

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