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	hartrees
Energy at 0K	-1150.742435
Energy at 298.15K	-1150.746387
HF Energy	-1150.742435
Nuclear repulsion energy	446.042363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3110	0.00
2	A_g	1591	1565	0.00
3	A_g	1172	1152	0.00
4	A_g	1090	1072	0.00
5	A_g	740	728	0.00
6	A_g	323	318	0.00
7	A_u	915	900	0.00
8	A_u	406	399	0.00
9	B_1g	790	777	0.00
10	B_1u	3148	3096	2.16
11	B_1u	1474	1450	105.00
12	B_1u	1081	1064	100.49
13	B_1u	992	976	65.36
14	B_1u	538	529	37.80
15	B_2g	911	896	0.00
16	B_2g	671	660	0.00
17	B_2g	288	284	0.00
18	B_2u	3161	3109	2.61
19	B_2u	1399	1376	4.42
20	B_2u	1345	1323	0.04
21	B_2u	1101	1083	6.14
22	B_2u	216	213	1.01
23	B_3g	3149	3097	0.00
24	B_3g	1586	1559	0.00
25	B_3g	1278	1257	0.00
26	B_3g	618	608	0.00
27	B_3g	346	341	0.00
28	B_3u	792	779	52.49
29	B_3u	475	467	13.38
30	B_3u	99	97	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		2.7816	1.4016	1.4016	2.4208	2.4208	1.7538	4.5355	2.1675	2.1675	3.4154	3.4154
C2	2.7816		2.4208	2.4208	1.4016	1.4016	4.5355	1.7538	3.4154	3.4154	2.1675	2.1675
C3	1.4016	2.4208		2.4394	2.8129	1.4005	2.7318	4.0337	1.0930	3.4276	3.9059	2.1685
C4	1.4016	2.4208	2.4394		1.4005	2.8129	2.7318	4.0337	3.4276	1.0930	2.1685	3.9059
C5	2.4208	1.4016	2.8129	1.4005		2.4394	4.0337	2.7318	3.9059	2.1685	1.0930	3.4276
C6	2.4208	1.4016	1.4005	2.8129	2.4394		4.0337	2.7318	2.1685	3.9059	3.4276	1.0930
Cl7	1.7538	4.5355	2.7318	2.7318	4.0337	4.0337		6.2893	2.8740	2.8740	4.9002	4.9002
Cl8	4.5355	1.7538	4.0337	4.0337	2.7318	2.7318	6.2893		4.9002	4.9002	2.8740	2.8740
H9	2.1675	3.4154	1.0930	3.4276	3.9059	2.1685	2.8740	4.9002		4.3262	4.9989	2.5046
H10	2.1675	3.4154	3.4276	1.0930	2.1685	3.9059	2.8740	4.9002	4.3262		2.5046	4.9989
H11	3.4154	2.1675	3.9059	2.1685	1.0930	3.4276	4.9002	2.8740	4.9989	2.5046		4.3262
H12	3.4154	2.1675	2.1685	3.9059	3.4276	1.0930	4.9002	2.8740	2.5046	4.9989	4.3262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.517	C1	C3	H9	120.149
C1	C4	C5	119.517	C1	C4	H10	120.149
C2	C5	C4	119.517	C2	C5	H11	120.149
C2	C6	C3	119.517	C2	C6	H12	120.149
C3	C1	C4	120.967	C3	C1	Cl7	119.517
C3	C6	H12	120.334	C4	C1	Cl7	119.517
C4	C5	H11	120.334	C5	C2	C6	120.967
C5	C2	Cl8	119.517	C5	C4	H10	120.334
C6	C2	Cl8	119.517	C6	C3	H9	120.334

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

using model chemistry: PBEPBEultrafine/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>	469.036
(<r²>)^1/2	21.657

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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