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	hartrees
Energy at 0K	-1148.367999
Energy at 298.15K	-1148.372548
HF Energy	-1148.367999
Nuclear repulsion energy	444.521048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3439	3096	0.00
2	A_g	1771	1595	0.00
3	A_g	1316	1185	0.00
4	A_g	1172	1056	0.00
5	A_g	786	708	0.00
6	A_g	341	307	0.00
7	A_u	1123	1011	0.00
8	A_u	469	422	0.00
9	B_1g	960	865	0.00
10	B_1u	3420	3080	1.07
11	B_1u	1641	1477	111.63
12	B_1u	1190	1072	84.21
13	B_1u	1111	1000	104.85
14	B_1u	544	490	38.60
15	B_2g	1105	995	0.00
16	B_2g	793	714	0.00
17	B_2g	319	287	0.00
18	B_2u	3437	3095	5.72
19	B_2u	1534	1381	7.37
20	B_2u	1313	1182	6.19
21	B_2u	1215	1094	2.21
22	B_2u	224	201	2.68
23	B_3g	3421	3081	0.00
24	B_3g	1766	1590	0.00
25	B_3g	1453	1309	0.00
26	B_3g	698	628	0.00
27	B_3g	368	331	0.00
28	B_3u	955	860	97.22
29	B_3u	549	495	37.72
30	B_3u	110	99	1.22

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.212	0.697
C4	-1.212	0.697
C5	-1.212	-0.697
C6	1.212	-0.697
Cl7	0.000	3.177
Cl8	0.000	-3.177
H9	2.137	1.235
H10	-2.137	1.235
H11	-2.137	-1.235
H12	2.137	-1.235

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7463	1.3877	1.3877	2.3993	2.3993	1.8038	4.5501	2.1417	2.1417	3.3723	3.3723
C2	2.7463		2.3993	2.3993	1.3877	1.3877	4.5501	1.8038	3.3723	3.3723	2.1417	2.1417
C3	1.3877	2.3993		2.4243	2.7969	1.3949	2.7599	4.0596	1.0702	3.3923	3.8671	2.1429
C4	1.3877	2.3993	2.4243		1.3949	2.7969	2.7599	4.0596	3.3923	1.0702	2.1429	3.8671
C5	2.3993	1.3877	2.7969	1.3949		2.4243	4.0596	2.7599	3.8671	2.1429	1.0702	3.3923
C6	2.3993	1.3877	1.3949	2.7969	2.4243		4.0596	2.7599	2.1429	3.8671	3.3923	1.0702
Cl7	1.8038	4.5501	2.7599	2.7599	4.0596	4.0596		6.3539	2.8875	2.8875	4.9028	4.9028
Cl8	4.5501	1.8038	4.0596	4.0596	2.7599	2.7599	6.3539		4.9028	4.9028	2.8875	2.8875
H9	2.1417	3.3723	1.0702	3.3923	3.8671	2.1429	2.8875	4.9028		4.2746	4.9373	2.4709
H10	2.1417	3.3723	3.3923	1.0702	2.1429	3.8671	2.8875	4.9028	4.2746		2.4709	4.9373
H11	3.3723	2.1417	3.8671	2.1429	1.0702	3.3923	4.9028	2.8875	4.9373	2.4709		4.2746
H12	3.3723	2.1417	2.1429	3.8671	3.3923	1.0702	4.9028	2.8875	2.4709	4.9373	4.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.136	C1	C3	H9	120.686
C1	C4	C5	119.136	C1	C4	H10	120.686
C2	C5	C4	119.136	C2	C5	H11	120.686
C2	C6	C3	119.136	C2	C6	H12	120.686
C3	C1	C4	121.728	C3	C1	Cl7	119.136
C3	C6	H12	120.178	C4	C1	Cl7	119.136
C4	C5	H11	120.178	C5	C2	C6	121.728
C5	C2	Cl8	119.136	C5	C4	H10	120.178
C6	C2	Cl8	119.136	C6	C3	H9	120.178

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

using model chemistry: HF/SDD

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	-0.071
2	C	-0.071
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	Cl	-0.098
8	Cl	-0.098
9	H	0.253
10	H	0.253
11	H	0.253
12	H	0.253

<r²>	476.699
(<r²>)^1/2	21.833

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

using model chemistry: HF/SDD

States and conformations

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