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	hartrees
Energy at 0K	-1151.564634
Energy at 298.15K	-1151.568751
HF Energy	-1151.564634
Nuclear repulsion energy	447.873749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3105	0.00
2	A_g	1616	1560	0.00
3	A_g	1202	1161	0.00
4	A_g	1101	1063	0.00
5	A_g	756	730	0.00
6	A_g	329	317	0.00
7	A_u	960	927	0.00
8	A_u	417	403	0.00
9	B_1g	828	799	0.00
10	B_1u	3202	3091	0.88
11	B_1u	1511	1459	107.75
12	B_1u	1101	1063	106.73
13	B_1u	1032	996	59.01
14	B_1u	538	519	39.84
15	B_2g	914	883	0.00
16	B_2g	621	599	0.00
17	B_2g	291	281	0.00
18	B_2u	3214	3103	0.98
19	B_2u	1424	1375	5.47
20	B_2u	1306	1261	0.45
21	B_2u	1130	1091	6.29
22	B_2u	220	212	0.96
23	B_3g	3203	3092	0.00
24	B_3g	1613	1557	0.00
25	B_3g	1325	1279	0.00
26	B_3g	643	621	0.00
27	B_3g	357	344	0.00
28	B_3u	827	798	51.81
29	B_3u	488	471	20.63
30	B_3u	101	98	0.45

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.143	1.240
H10	-2.143	1.240
H11	-2.143	-1.240
H12	2.143	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7567	1.3886	1.3886	2.4003	2.4003	1.7619	4.5187	2.1474	2.1474	3.3838	3.3838
C2	2.7567		2.4003	2.4003	1.3886	1.3886	4.5187	1.7619	3.3838	3.3838	2.1474	2.1474
C3	1.3886	2.4003		2.4179	2.7893	1.3906	2.7276	4.0216	1.0814	3.3959	3.8706	2.1492
C4	1.3886	2.4003	2.4179		1.3906	2.7893	2.7276	4.0216	3.3959	1.0814	2.1492	3.8706
C5	2.4003	1.3886	2.7893	1.3906		2.4179	4.0216	2.7276	3.8706	2.1492	1.0814	3.3959
C6	2.4003	1.3886	1.3906	2.7893	2.4179		4.0216	2.7276	2.1492	3.8706	3.3959	1.0814
Cl7	1.7619	4.5187	2.7276	2.7276	4.0216	4.0216		6.2806	2.8639	2.8639	4.8767	4.8767
Cl8	4.5187	1.7619	4.0216	4.0216	2.7276	2.7276	6.2806		4.8767	4.8767	2.8639	2.8639
H9	2.1474	3.3838	1.0814	3.3959	3.8706	2.1492	2.8639	4.8767		4.2859	4.9520	2.4807
H10	2.1474	3.3838	3.3959	1.0814	2.1492	3.8706	2.8639	4.8767	4.2859		2.4807	4.9520
H11	3.3838	2.1474	3.8706	2.1492	1.0814	3.3959	4.8767	2.8639	4.9520	2.4807		4.2859
H12	3.3838	2.1474	2.1492	3.8706	3.3959	1.0814	4.8767	2.8639	2.4807	4.9520	4.2859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.468	C1	C3	H9	120.265
C1	C4	C5	119.468	C1	C4	H10	120.265
C2	C5	C4	119.468	C2	C5	H11	120.265
C2	C6	C3	119.468	C2	C6	H12	120.265
C3	C1	C4	121.065	C3	C1	Cl7	119.468
C3	C6	H12	120.268	C4	C1	Cl7	119.468
C4	C5	H11	120.268	C5	C2	C6	121.065
C5	C2	Cl8	119.468	C5	C4	H10	120.268
C6	C2	Cl8	119.468	C6	C3	H9	120.268

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

using model chemistry: B3LYP/TZVP

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	-0.112
2	C	-0.112
3	C	-0.045
4	C	-0.045
5	C	-0.045
6	C	-0.045
7	Cl	-0.081
8	Cl	-0.081
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	467.274
(<r²>)^1/2	21.617

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

using model chemistry: B3LYP/TZVP

States and conformations

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