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	hartrees
Energy at 0K	-1138.580845
Energy at 298.15K	-1138.584545
HF Energy	-1138.580845
Nuclear repulsion energy	439.693120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3484	3109	0.00
2	A_g	1708	1524	0.00
3	A_g	1239	1106	0.00
4	A_g	1198	1069	0.00
5	A_g	795	710	0.00
6	A_g	335	299	0.00
7	A_u	1025	915	0.00
8	A_u	425	379	0.00
9	B_1g	874	780	0.00
10	B_1u	3466	3093	16.52
11	B_1u	1593	1422	110.79
12	B_1u	1182	1055	103.56
13	B_1u	1062	948	22.82
14	B_1u	572	510	18.47
15	B_2g	1003	895	0.00
16	B_2g	722	645	0.00
17	B_2g	299	267	0.00
18	B_2u	3481	3107	53.45
19	B_2u	1491	1331	8.74
20	B_2u	1309	1168	0.37
21	B_2u	1168	1042	0.75
22	B_2u	210	188	3.43
23	B_3g	3470	3097	0.00
24	B_3g	1691	1509	0.00
25	B_3g	1370	1222	0.00
26	B_3g	653	583	0.00
27	B_3g	338	302	0.00
28	B_3u	860	767	41.23
29	B_3u	494	441	3.15
30	B_3u	104	93	2.13

Atom	y (Å)	z (Å)
C1	0.000	1.394
C2	0.000	-1.394
C3	1.234	0.704
C4	-1.234	0.704
C5	-1.234	-0.704
C6	1.234	-0.704
Cl7	0.000	3.200
Cl8	0.000	-3.200
H9	2.180	1.263
H10	-2.180	1.263
H11	-2.180	-1.263
H12	2.180	-1.263

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7870	1.4130	1.4130	2.4338	2.4338	1.8061	4.5931	2.1835	2.1835	3.4360	3.4360
C2	2.7870		2.4338	2.4338	1.4130	1.4130	4.5931	1.8061	3.4360	3.4360	2.1835	2.1835
C3	1.4130	2.4338		2.4672	2.8412	1.4089	2.7834	4.0943	1.0984	3.4585	3.9395	2.1828
C4	1.4130	2.4338	2.4672		1.4089	2.8412	2.7834	4.0943	3.4585	1.0984	2.1828	3.9395
C5	2.4338	1.4130	2.8412	1.4089		2.4672	4.0943	2.7834	3.9395	2.1828	1.0984	3.4585
C6	2.4338	1.4130	1.4089	2.8412	2.4672		4.0943	2.7834	2.1828	3.9395	3.4585	1.0984
Cl7	1.8061	4.5931	2.7834	2.7834	4.0943	4.0943		6.3991	2.9158	2.9158	4.9662	4.9662
Cl8	4.5931	1.8061	4.0943	4.0943	2.7834	2.7834	6.3991		4.9662	4.9662	2.9158	2.9158
H9	2.1835	3.4360	1.0984	3.4585	3.9395	2.1828	2.9158	4.9662		4.3591	5.0379	2.5255
H10	2.1835	3.4360	3.4585	1.0984	2.1828	3.9395	2.9158	4.9662	4.3591		2.5255	5.0379
H11	3.4360	2.1835	3.9395	2.1828	1.0984	3.4585	4.9662	2.9158	5.0379	2.5255		4.3591
H12	3.4360	2.1835	2.1828	3.9395	3.4585	1.0984	4.9662	2.9158	2.5255	5.0379	4.3591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.186	C1	C3	H9	120.264
C1	C4	C5	119.186	C1	C4	H10	120.264
C2	C5	C4	119.186	C2	C5	H11	120.264
C2	C6	C3	119.186	C2	C6	H12	120.264
C3	C1	C4	121.628	C3	C1	Cl7	119.186
C3	C6	H12	120.550	C4	C1	Cl7	119.186
C4	C5	H11	120.550	C5	C2	C6	121.628
C5	C2	Cl8	119.186	C5	C4	H10	120.550
C6	C2	Cl8	119.186	C6	C3	H9	120.550

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

using model chemistry: B3LYP/STO-3G

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	0.030
2	C	0.030
3	C	-0.066
4	C	-0.066
5	C	-0.066
6	C	-0.066
7	Cl	-0.112
8	Cl	-0.112
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

<r²>	481.373
(<r²>)^1/2	21.940

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

using model chemistry: B3LYP/STO-3G

States and conformations

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