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	hartrees
Energy at 0K	-1151.519315
Energy at 298.15K	-1151.523507
HF Energy	-1151.519315
Nuclear repulsion energy	450.974451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3108	0.00
2	A_g	1656	1587	0.00
3	A_g	1205	1155	0.00
4	A_g	1132	1085	0.00
5	A_g	762	730	0.00
6	A_g	333	319	0.00
7	A_u	967	927	0.00
8	A_u	419	402	0.00
9	B_1g	826	792	0.00
10	B_1u	3227	3094	2.81
11	B_1u	1525	1462	117.72
12	B_1u	1120	1074	109.91
13	B_1u	1026	983	64.25
14	B_1u	559	536	36.42
15	B_2g	956	916	0.00
16	B_2g	703	674	0.00
17	B_2g	298	286	0.00
18	B_2u	3241	3107	4.51
19	B_2u	1444	1384	6.42
20	B_2u	1343	1287	0.10
21	B_2u	1134	1087	4.73
22	B_2u	224	214	0.60
23	B_3g	3228	3095	0.00
24	B_3g	1650	1582	0.00
25	B_3g	1324	1269	0.00
26	B_3g	634	608	0.00
27	B_3g	353	339	0.00
28	B_3u	827	793	56.49
29	B_3u	495	475	27.64
30	B_3u	103	99	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.205	0.693
C4	-1.205	0.693
C5	-1.205	-0.693
C6	1.205	-0.693
Cl7	0.000	3.112
Cl8	0.000	-3.112
H9	2.138	1.239
H10	-2.138	1.239
H11	-2.138	-1.239
H12	2.138	-1.239

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7509	1.3850	1.3850	2.3935	2.3935	1.7362	4.4870	2.1422	2.1422	3.3775	3.3775
C2	2.7509		2.3935	2.3935	1.3850	1.3850	4.4870	1.7362	3.3775	3.3775	2.1422	2.1422
C3	1.3850	2.3935		2.4100	2.7798	1.3853	2.7025	3.9905	1.0812	3.3873	3.8610	2.1454
C4	1.3850	2.3935	2.4100		1.3853	2.7798	2.7025	3.9905	3.3873	1.0812	2.1454	3.8610
C5	2.3935	1.3850	2.7798	1.3853		2.4100	3.9905	2.7025	3.8610	2.1454	1.0812	3.3873
C6	2.3935	1.3850	1.3853	2.7798	2.4100		3.9905	2.7025	2.1454	3.8610	3.3873	1.0812
Cl7	1.7362	4.4870	2.7025	2.7025	3.9905	3.9905		6.2232	2.8418	2.8418	4.8478	4.8478
Cl8	4.4870	1.7362	3.9905	3.9905	2.7025	2.7025	6.2232		4.8478	4.8478	2.8418	2.8418
H9	2.1422	3.3775	1.0812	3.3873	3.8610	2.1454	2.8418	4.8478		4.2758	4.9422	2.4786
H10	2.1422	3.3775	3.3873	1.0812	2.1454	3.8610	2.8418	4.8478	4.2758		2.4786	4.9422
H11	3.3775	2.1422	3.8610	2.1454	1.0812	3.3873	4.8478	2.8418	4.9422	2.4786		4.2758
H12	3.3775	2.1422	2.1454	3.8610	3.3873	1.0812	4.8478	2.8418	2.4786	4.9422	4.2758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.537	C1	C3	H9	120.093
C1	C4	C5	119.537	C1	C4	H10	120.093
C2	C5	C4	119.537	C2	C5	H11	120.093
C2	C6	C3	119.537	C2	C6	H12	120.093
C3	C1	C4	120.927	C3	C1	Cl7	119.537
C3	C6	H12	120.370	C4	C1	Cl7	119.537
C4	C5	H11	120.370	C5	C2	C6	120.927
C5	C2	Cl8	119.537	C5	C4	H10	120.370
C6	C2	Cl8	119.537	C6	C3	H9	120.370

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

using model chemistry: B1B95/6-311G*

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	-0.191
2	C	-0.191
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	Cl	-0.056
8	Cl	-0.056
9	H	0.244
10	H	0.244
11	H	0.244
12	H	0.244

<r²>	460.377
(<r²>)^1/2	21.456

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

using model chemistry: B1B95/6-311G*

States and conformations

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