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	hartrees
Energy at 0K	-1150.742438
Energy at 298.15K	-1150.746391
HF Energy	-1150.742438
Nuclear repulsion energy	446.044958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3118	0.00
2	A_g	1590	1568	0.00
3	A_g	1172	1155	0.00
4	A_g	1089	1074	0.00
5	A_g	739	728	0.00
6	A_g	323	318	0.00
7	A_u	914	901	0.00
8	A_u	406	400	0.00
9	B_1g	790	779	0.00
10	B_1u	3148	3103	2.16
11	B_1u	1474	1452	104.49
12	B_1u	1081	1065	99.65
13	B_1u	992	978	66.28
14	B_1u	537	529	38.09
15	B_2g	911	898	0.00
16	B_2g	672	662	0.00
17	B_2g	288	284	0.00
18	B_2u	3162	3116	2.61
19	B_2u	1399	1379	4.45
20	B_2u	1344	1325	0.03
21	B_2u	1101	1085	6.12
22	B_2u	217	214	1.01
23	B_3g	3150	3105	0.00
24	B_3g	1585	1562	0.00
25	B_3g	1278	1260	0.00
26	B_3g	618	609	0.00
27	B_3g	347	342	0.00
28	B_3u	792	780	52.48
29	B_3u	475	469	13.43
30	B_3u	99	98	0.57

Atom	y (Å)	z (Å)
C1	0.000	1.391
C2	0.000	-1.391
C3	1.220	0.700
C4	-1.220	0.700
C5	-1.220	-0.700
C6	1.220	-0.700
Cl7	0.000	3.145
Cl8	0.000	-3.145
H9	2.163	1.252
H10	-2.163	1.252
H11	-2.163	-1.252
H12	2.163	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7815	1.4016	1.4016	2.4208	2.4208	1.7538	4.5354	2.1675	2.1675	3.4155	3.4155
C2	2.7815		2.4208	2.4208	1.4016	1.4016	4.5354	1.7538	3.4155	3.4155	2.1675	2.1675
C3	1.4016	2.4208		2.4395	2.8129	1.4005	2.7318	4.0337	1.0931	3.4276	3.9060	2.1686
C4	1.4016	2.4208	2.4395		1.4005	2.8129	2.7318	4.0337	3.4276	1.0931	2.1686	3.9060
C5	2.4208	1.4016	2.8129	1.4005		2.4395	4.0337	2.7318	3.9060	2.1686	1.0931	3.4276
C6	2.4208	1.4016	1.4005	2.8129	2.4395		4.0337	2.7318	2.1686	3.9060	3.4276	1.0931
Cl7	1.7538	4.5354	2.7318	2.7318	4.0337	4.0337		6.2892	2.8739	2.8739	4.9003	4.9003
Cl8	4.5354	1.7538	4.0337	4.0337	2.7318	2.7318	6.2892		4.9003	4.9003	2.8739	2.8739
H9	2.1675	3.4155	1.0931	3.4276	3.9060	2.1686	2.8739	4.9003		4.3262	4.9991	2.5048
H10	2.1675	3.4155	3.4276	1.0931	2.1686	3.9060	2.8739	4.9003	4.3262		2.5048	4.9991
H11	3.4155	2.1675	3.9060	2.1686	1.0931	3.4276	4.9003	2.8739	4.9991	2.5048		4.3262
H12	3.4155	2.1675	2.1686	3.9060	3.4276	1.0931	4.9003	2.8739	2.5048	4.9991	4.3262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.514	C1	C3	H9	120.146
C1	C4	C5	119.514	C1	C4	H10	120.146
C2	C5	C4	119.514	C2	C5	H11	120.146
C2	C6	C3	119.514	C2	C6	H12	120.146
C3	C1	C4	120.972	C3	C1	Cl7	119.514
C3	C6	H12	120.340	C4	C1	Cl7	119.514
C4	C5	H11	120.340	C5	C2	C6	120.972
C5	C2	Cl8	119.514	C5	C4	H10	120.340
C6	C2	Cl8	119.514	C6	C3	H9	120.340

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

using model chemistry: PBEPBE/6-31G*

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	-0.090
2	C	-0.090
3	C	-0.130
4	C	-0.130
5	C	-0.130
6	C	-0.130
7	Cl	0.009
8	Cl	0.009
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171

<r²>	469.024
(<r²>)^1/2	21.657

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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