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	hartrees
Energy at 0K	-1145.568329
Energy at 298.15K	-1145.572563
HF Energy	-1145.568329
Nuclear repulsion energy	443.651484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3129	0.00
2	A_g	1612	1550	0.00
3	A_g	1233	1185	0.00
4	A_g	1116	1073	0.00
5	A_g	753	724	0.00
6	A_g	326	313	0.00
7	A_u	1019	980	0.00
8	A_u	436	419	0.00
9	B_1g	858	825	0.00
10	B_1u	3239	3113	0.13
11	B_1u	1532	1472	103.49
12	B_1u	1112	1069	98.21
13	B_1u	1060	1018	75.09
14	B_1u	519	499	42.25
15	B_2g	1017	978	0.00
16	B_2g	751	722	0.00
17	B_2g	304	292	0.00
18	B_2u	3252	3126	0.33
19	B_2u	1435	1379	8.85
20	B_2u	1339	1287	2.36
21	B_2u	1147	1102	5.38
22	B_2u	206	198	1.77
23	B_3g	3240	3114	0.00
24	B_3g	1631	1568	0.00
25	B_3g	1363	1310	0.00
26	B_3g	664	638	0.00
27	B_3g	337	324	0.00
28	B_3u	872	839	82.26
29	B_3u	507	487	32.98
30	B_3u	103	99	0.93

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.215	0.698
C4	-1.215	0.698
C5	-1.215	-0.698
C6	1.215	-0.698
Cl7	0.000	3.182
Cl8	0.000	-3.182
H9	2.145	1.252
H10	-2.145	1.252
H11	-2.145	-1.252
H12	2.145	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7342	1.3870	1.3870	2.3959	2.3959	1.8148	4.5489	2.1485	2.1485	3.3852	3.3852
C2	2.7342		2.3959	2.3959	1.3870	1.3870	4.5489	1.8148	3.3852	3.3852	2.1485	2.1485
C3	1.3870	2.3959		2.4298	2.8022	1.3960	2.7651	4.0656	1.0827	3.4055	3.8848	2.1602
C4	1.3870	2.3959	2.4298		1.3960	2.8022	2.7651	4.0656	3.4055	1.0827	2.1602	3.8848
C5	2.3959	1.3870	2.8022	1.3960		2.4298	4.0656	2.7651	3.8848	2.1602	1.0827	3.4055
C6	2.3959	1.3870	1.3960	2.8022	2.4298		4.0656	2.7651	2.1602	3.8848	3.4055	1.0827
Cl7	1.8148	4.5489	2.7651	2.7651	4.0656	4.0656		6.3637	2.8859	2.8859	4.9252	4.9252
Cl8	4.5489	1.8148	4.0656	4.0656	2.7651	2.7651	6.3637		4.9252	4.9252	2.8859	2.8859
H9	2.1485	3.3852	1.0827	3.4055	3.8848	2.1602	2.8859	4.9252		4.2907	4.9674	2.5030
H10	2.1485	3.3852	3.4055	1.0827	2.1602	3.8848	2.8859	4.9252	4.2907		2.5030	4.9674
H11	3.3852	2.1485	3.8848	2.1602	1.0827	3.4055	4.9252	2.8859	4.9674	2.5030		4.2907
H12	3.3852	2.1485	2.1602	3.8848	3.4055	1.0827	4.9252	2.8859	2.5030	4.9674	4.2907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.844	C1	C3	H9	120.407
C1	C4	C5	118.844	C1	C4	H10	120.407
C2	C5	C4	118.844	C2	C5	H11	120.407
C2	C6	C3	118.844	C2	C6	H12	120.407
C3	C1	C4	122.311	C3	C1	Cl7	118.844
C3	C6	H12	120.749	C4	C1	Cl7	118.844
C4	C5	H11	120.749	C5	C2	C6	122.311
C5	C2	Cl8	118.844	C5	C4	H10	120.749
C6	C2	Cl8	118.844	C6	C3	H9	120.749

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

using model chemistry: B3PW91/3-21G

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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Number	Element	Mulliken
1	C	-0.306
2	C	-0.306
3	C	-0.171
4	C	-0.171
5	C	-0.171
6	C	-0.171
7	Cl	0.129
8	Cl	0.129
9	H	0.259
10	H	0.259
11	H	0.259
12	H	0.259

<r²>	476.705
(<r²>)^1/2	21.834

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

using model chemistry: B3PW91/3-21G

States and conformations

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