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	hartrees
Energy at 0K	-1151.389463
Energy at 298.15K	-1151.393499
HF Energy	-1151.389463
Nuclear repulsion energy	445.575881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3167	0.00
2	A_g	1576	1576	0.00
3	A_g	1166	1166	0.00
4	A_g	1079	1079	0.00
5	A_g	737	737	0.00
6	A_g	322	322	0.00
7	A_u	932	932	0.00
8	A_u	406	406	0.00
9	B_1g	786	786	0.00
10	B_1u	3152	3152	3.12
11	B_1u	1456	1456	104.39
12	B_1u	1069	1069	99.13
13	B_1u	996	996	68.13
14	B_1u	528	528	43.07
15	B_2g	912	912	0.00
16	B_2g	685	685	0.00
17	B_2g	288	288	0.00
18	B_2u	3165	3165	4.43
19	B_2u	1387	1387	5.06
20	B_2u	1330	1330	0.01
21	B_2u	1099	1099	6.80
22	B_2u	219	219	0.76
23	B_3g	3153	3153	0.00
24	B_3g	1577	1577	0.00
25	B_3g	1273	1273	0.00
26	B_3g	623	623	0.00
27	B_3g	352	352	0.00
28	B_3u	799	799	47.02
29	B_3u	478	478	19.77
30	B_3u	97	97	0.44

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.388
C3	1.221	0.701
C4	-1.221	0.701
C5	-1.221	-0.701
C6	1.221	-0.701
Cl7	0.000	3.148
Cl8	0.000	-3.148
H9	2.163	1.253
H10	-2.163	1.253
H11	-2.163	-1.253
H12	2.163	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7761	1.4014	1.4014	2.4199	2.4199	1.7603	4.5364	2.1675	2.1675	3.4143	3.4143
C2	2.7761		2.4199	2.4199	1.4014	1.4014	4.5364	1.7603	3.4143	3.4143	2.1675	2.1675
C3	1.4014	2.4199		2.4429	2.8166	1.4021	2.7352	4.0385	1.0919	3.4296	3.9085	2.1695
C4	1.4014	2.4199	2.4429		1.4021	2.8166	2.7352	4.0385	3.4296	1.0919	2.1695	3.9085
C5	2.4199	1.4014	2.8166	1.4021		2.4429	4.0385	2.7352	3.9085	2.1695	1.0919	3.4296
C6	2.4199	1.4014	1.4021	2.8166	2.4429		4.0385	2.7352	2.1695	3.9085	3.4296	1.0919
Cl7	1.7603	4.5364	2.7352	2.7352	4.0385	4.0385		6.2967	2.8759	2.8759	4.9046	4.9046
Cl8	4.5364	1.7603	4.0385	4.0385	2.7352	2.7352	6.2967		4.9046	4.9046	2.8759	2.8759
H9	2.1675	3.4143	1.0919	3.4296	3.9085	2.1695	2.8759	4.9046		4.3267	5.0004	2.5067
H10	2.1675	3.4143	3.4296	1.0919	2.1695	3.9085	2.8759	4.9046	4.3267		2.5067	5.0004
H11	3.4143	2.1675	3.9085	2.1695	1.0919	3.4296	4.9046	2.8759	5.0004	2.5067		4.3267
H12	3.4143	2.1675	2.1695	3.9085	3.4296	1.0919	4.9046	2.8759	2.5067	5.0004	4.3267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.356	C1	C3	H9	120.257
C1	C4	C5	119.356	C1	C4	H10	120.257
C2	C5	C4	119.356	C2	C5	H11	120.257
C2	C6	C3	119.356	C2	C6	H12	120.257
C3	C1	C4	121.288	C3	C1	Cl7	119.356
C3	C6	H12	120.388	C4	C1	Cl7	119.356
C4	C5	H11	120.388	C5	C2	C6	121.288
C5	C2	Cl8	119.356	C5	C4	H10	120.388
C6	C2	Cl8	119.356	C6	C3	H9	120.388

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.134
2	C	-0.134
3	C	0.875
4	C	0.875
5	C	0.875
6	C	0.875
7	Cl	-0.257
8	Cl	-0.257
9	H	-0.679
10	H	-0.679
11	H	-0.679
12	H	-0.679

<r²>	470.573
(<r²>)^1/2	21.693

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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