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	hartrees
Energy at 0K	-1150.802080
Energy at 298.15K	-1150.806101
HF Energy	-1150.802080
Nuclear repulsion energy	445.610425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3137	0.00
2	A_g	1586	1577	0.00
3	A_g	1145	1138	0.00
4	A_g	1091	1085	0.00
5	A_g	738	734	0.00
6	A_g	323	321	0.00
7	A_u	937	932	0.00
8	A_u	406	403	0.00
9	B_1g	797	792	0.00
10	B_1u	3140	3122	1.53
11	B_1u	1451	1443	110.68
12	B_1u	1072	1066	95.30
13	B_1u	988	982	48.35
14	B_1u	539	536	36.51
15	B_2g	926	920	0.00
16	B_2g	685	681	0.00
17	B_2g	289	287	0.00
18	B_2u	3154	3135	1.08
19	B_2u	1387	1379	3.58
20	B_2u	1345	1337	0.48
21	B_2u	1079	1073	9.35
22	B_2u	216	214	0.85
23	B_3g	3141	3123	0.00
24	B_3g	1582	1573	0.00
25	B_3g	1248	1241	0.00
26	B_3g	615	611	0.00
27	B_3g	344	342	0.00
28	B_3u	805	800	37.72
29	B_3u	478	475	15.81
30	B_3u	98	98	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	0.000	-1.393
C3	1.221	0.701
C4	-1.221	0.701
C5	-1.221	-0.701
C6	1.221	-0.701
Cl7	0.000	3.147
Cl8	0.000	-3.147
H9	2.168	1.256
H10	-2.168	1.256
H11	-2.168	-1.256
H12	2.168	-1.256

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7866	1.4033	1.4033	2.4240	2.4240	1.7537	4.5404	2.1722	2.1722	3.4233	3.4233
C2	2.7866		2.4240	2.4240	1.4033	1.4033	4.5404	1.7537	3.4233	3.4233	2.1722	2.1722
C3	1.4033	2.4240		2.4412	2.8151	1.4019	2.7337	4.0370	1.0980	3.4336	3.9130	2.1743
C4	1.4033	2.4240	2.4412		1.4019	2.8151	2.7337	4.0370	3.4336	1.0980	2.1743	3.9130
C5	2.4240	1.4033	2.8151	1.4019		2.4412	4.0370	2.7337	3.9130	2.1743	1.0980	3.4336
C6	2.4240	1.4033	1.4019	2.8151	2.4412		4.0370	2.7337	2.1743	3.9130	3.4336	1.0980
Cl7	1.7537	4.5404	2.7337	2.7337	4.0370	4.0370		6.2941	2.8767	2.8767	4.9079	4.9079
Cl8	4.5404	1.7537	4.0370	4.0370	2.7337	2.7337	6.2941		4.9079	4.9079	2.8767	2.8767
H9	2.1722	3.4233	1.0980	3.4336	3.9130	2.1743	2.8767	4.9079		4.3358	5.0110	2.5122
H10	2.1722	3.4233	3.4336	1.0980	2.1743	3.9130	2.8767	4.9079	4.3358		2.5122	5.0110
H11	3.4233	2.1722	3.9130	2.1743	1.0980	3.4336	4.9079	2.8767	5.0110	2.5122		4.3358
H12	3.4233	2.1722	2.1743	3.9130	3.4336	1.0980	4.9079	2.8767	2.5122	5.0110	4.3358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.564	C1	C3	H9	120.064
C1	C4	C5	119.564	C1	C4	H10	120.064
C2	C5	C4	119.564	C2	C5	H11	120.064
C2	C6	C3	119.564	C2	C6	H12	120.064
C3	C1	C4	120.872	C3	C1	Cl7	119.564
C3	C6	H12	120.372	C4	C1	Cl7	119.564
C4	C5	H11	120.372	C5	C2	C6	120.872
C5	C2	Cl8	119.564	C5	C4	H10	120.372
C6	C2	Cl8	119.564	C6	C3	H9	120.372

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.149
2	C	-0.149
3	C	0.110
4	C	0.110
5	C	0.110
6	C	0.110
7	Cl	-0.066
8	Cl	-0.066
9	H	-0.002
10	H	-0.002
11	H	-0.002
12	H	-0.002

<r²>	469.884
(<r²>)^1/2	21.677

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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