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	hartrees
Energy at 0K	-1143.061212
Energy at 298.15K	-1143.065995
HF Energy	-1143.061212
Nuclear repulsion energy	451.109946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3407	3075	0.00
2	A_g	1759	1588	0.00
3	A_g	1332	1203	0.00
4	A_g	1189	1073	0.00
5	A_g	822	742	0.00
6	A_g	359	324	0.00
7	A_u	1166	1053	0.00
8	A_u	478	431	0.00
9	B_1g	985	889	0.00
10	B_1u	3389	3059	0.47
11	B_1u	1664	1502	97.00
12	B_1u	1214	1095	128.61
13	B_1u	1146	1035	20.66
14	B_1u	579	522	36.29
15	B_2g	1163	1050	0.00
16	B_2g	835	754	0.00
17	B_2g	341	308	0.00
18	B_2u	3404	3072	0.62
19	B_2u	1552	1401	13.50
20	B_2u	1267	1144	3.25
21	B_2u	1222	1103	0.37
22	B_2u	239	216	1.31
23	B_3g	3390	3060	0.00
24	B_3g	1735	1566	0.00
25	B_3g	1480	1336	0.00
26	B_3g	727	656	0.00
27	B_3g	391	353	0.00
28	B_3u	995	898	83.84
29	B_3u	576	520	33.16
30	B_3u	116	105	0.65

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.200	0.691
C4	-1.200	0.691
C5	-1.200	-0.691
C6	1.200	-0.691
Cl7	0.000	3.118
Cl8	0.000	-3.118
H9	2.123	1.232
H10	-2.123	1.232
H11	-2.123	-1.232
H12	2.123	-1.232

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7453	1.3798	1.3798	2.3874	2.3874	1.7458	4.4912	2.1278	2.1278	3.3603	3.3603
C2	2.7453		2.3874	2.3874	1.3798	1.3798	4.4912	1.7458	3.3603	3.3603	2.1278	2.1278
C3	1.3798	2.3874		2.3997	2.7695	1.3827	2.7075	3.9943	1.0699	3.3667	3.8394	2.1334
C4	1.3798	2.3874	2.3997		1.3827	2.7695	2.7075	3.9943	3.3667	1.0699	2.1334	3.8394
C5	2.3874	1.3798	2.7695	1.3827		2.3997	3.9943	2.7075	3.8394	2.1334	1.0699	3.3667
C6	2.3874	1.3798	1.3827	2.7695	2.3997		3.9943	2.7075	2.1334	3.8394	3.3667	1.0699
Cl7	1.7458	4.4912	2.7075	2.7075	3.9943	3.9943		6.2370	2.8402	2.8402	4.8409	4.8409
Cl8	4.4912	1.7458	3.9943	3.9943	2.7075	2.7075	6.2370		4.8409	4.8409	2.8402	2.8402
H9	2.1278	3.3603	1.0699	3.3667	3.8394	2.1334	2.8402	4.8409		4.2463	4.9094	2.4639
H10	2.1278	3.3603	3.3667	1.0699	2.1334	3.8394	2.8402	4.8409	4.2463		2.4639	4.9094
H11	3.3603	2.1278	3.8394	2.1334	1.0699	3.3667	4.8409	2.8402	4.9094	2.4639		4.2463
H12	3.3603	2.1278	2.1334	3.8394	3.3667	1.0699	4.8409	2.8402	2.4639	4.9094	4.2463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.590	C1	C3	H9	120.062
C1	C4	C5	119.590	C1	C4	H10	120.062
C2	C5	C4	119.590	C2	C5	H11	120.062
C2	C6	C3	119.590	C2	C6	H12	120.062
C3	C1	C4	120.820	C3	C1	Cl7	119.590
C3	C6	H12	120.349	C4	C1	Cl7	119.590
C4	C5	H11	120.349	C5	C2	C6	120.820
C5	C2	Cl8	119.590	C5	C4	H10	120.349
C6	C2	Cl8	119.590	C6	C3	H9	120.349

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

using model chemistry: HF/3-21G*

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	-0.207
2	C	-0.207
3	C	-0.203
4	C	-0.203
5	C	-0.203
6	C	-0.203
7	Cl	0.049
8	Cl	0.049
9	H	0.281
10	H	0.281
11	H	0.281
12	H	0.281

<r²>	461.893
(<r²>)^1/2	21.492

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

using model chemistry: HF/3-21G*

States and conformations

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