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	hartrees
Energy at 0K	-1150.802101
Energy at 298.15K	-1150.806121
HF Energy	-1150.802101
Nuclear repulsion energy	445.608811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3138	0.00
2	A_g	1585	1576	0.00
3	A_g	1145	1138	0.00
4	A_g	1090	1084	0.00
5	A_g	737	733	0.00
6	A_g	323	321	0.00
7	A_u	937	931	0.00
8	A_u	405	403	0.00
9	B_1g	796	792	0.00
10	B_1u	3141	3123	1.52
11	B_1u	1451	1442	110.20
12	B_1u	1071	1065	94.66
13	B_1u	988	982	49.10
14	B_1u	538	535	36.73
15	B_2g	925	920	0.00
16	B_2g	685	681	0.00
17	B_2g	288	287	0.00
18	B_2u	3155	3137	1.08
19	B_2u	1386	1378	3.63
20	B_2u	1344	1336	0.46
21	B_2u	1079	1073	9.34
22	B_2u	217	215	0.84
23	B_3g	3143	3125	0.00
24	B_3g	1581	1572	0.00
25	B_3g	1248	1241	0.00
26	B_3g	615	611	0.00
27	B_3g	345	343	0.00
28	B_3u	804	800	37.65
29	B_3u	478	475	15.89
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	1.7538	4.5404	2.1722	2.1722	3.4234	3.4234
C2	2.7866		2.4240	2.4240	1.4033	1.4033	4.5404	1.7538	3.4234	3.4234	2.1722	2.1722
C3	1.4033	2.4240		2.4411	2.8150	1.4019	2.7337	4.0370	1.0980	3.4336	3.9130	2.1743
C4	1.4033	2.4240	2.4411		1.4019	2.8150	2.7337	4.0370	3.4336	1.0980	2.1743	3.9130
C5	2.4240	1.4033	2.8150	1.4019		2.4411	4.0370	2.7337	3.9130	2.1743	1.0980	3.4336
C6	2.4240	1.4033	1.4019	2.8150	2.4411		4.0370	2.7337	2.1743	3.9130	3.4336	1.0980
Cl7	1.7538	4.5404	2.7337	2.7337	4.0370	4.0370		6.2942	2.8766	2.8766	4.9080	4.9080
Cl8	4.5404	1.7538	4.0370	4.0370	2.7337	2.7337	6.2942		4.9080	4.9080	2.8766	2.8766
H9	2.1722	3.4234	1.0980	3.4336	3.9130	2.1743	2.8766	4.9080		4.3357	5.0110	2.5124
H10	2.1722	3.4234	3.4336	1.0980	2.1743	3.9130	2.8766	4.9080	4.3357		2.5124	5.0110
H11	3.4234	2.1722	3.9130	2.1743	1.0980	3.4336	4.9080	2.8766	5.0110	2.5124		4.3357
H12	3.4234	2.1722	2.1743	3.9130	3.4336	1.0980	4.9080	2.8766	2.5124	5.0110	4.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.564	C1	C3	H9	120.059
C1	C4	C5	119.564	C1	C4	H10	120.059
C2	C5	C4	119.564	C2	C5	H11	120.059
C2	C6	C3	119.564	C2	C6	H12	120.059
C3	C1	C4	120.872	C3	C1	Cl7	119.564
C3	C6	H12	120.377	C4	C1	Cl7	119.564
C4	C5	H11	120.377	C5	C2	C6	120.872
C5	C2	Cl8	119.564	C5	C4	H10	120.377
C6	C2	Cl8	119.564	C6	C3	H9	120.377

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

using model chemistry: PBEPBE/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>	469.889
(<r²>)^1/2	21.677

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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