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	hartrees
Energy at 0K	-1148.509098
Energy at 298.15K	-1148.513738
HF Energy	-1148.509098
Nuclear repulsion energy	451.060205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3395	3064	0.00
2	A_g	1789	1614	0.00
3	A_g	1294	1168	0.00
4	A_g	1200	1083	0.00
5	A_g	816	737	0.00
6	A_g	355	321	0.00
7	A_u	1100	993	0.00
8	A_u	460	415	0.00
9	B_1g	936	845	0.00
10	B_1u	3378	3049	2.21
11	B_1u	1653	1492	118.16
12	B_1u	1208	1090	116.22
13	B_1u	1108	1000	54.23
14	B_1u	590	532	35.55
15	B_2g	1082	976	0.00
16	B_2g	776	700	0.00
17	B_2g	329	297	0.00
18	B_2u	3394	3063	4.29
19	B_2u	1546	1396	9.85
20	B_2u	1260	1137	2.76
21	B_2u	1184	1069	0.44
22	B_2u	238	215	1.43
23	B_3g	3380	3050	0.00
24	B_3g	1769	1596	0.00
25	B_3g	1435	1295	0.00
26	B_3g	691	624	0.00
27	B_3g	386	349	0.00
28	B_3u	939	848	61.00
29	B_3u	551	497	18.54
30	B_3u	113	102	0.93

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.203	0.692
C4	-1.203	0.692
C5	-1.203	-0.692
C6	1.203	-0.692
Cl7	0.000	3.115
Cl8	0.000	-3.115
H9	2.130	1.233
H10	-2.130	1.233
H11	-2.130	-1.233
H12	2.130	-1.233

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7465	1.3825	1.3825	2.3901	2.3901	1.7415	4.4880	2.1347	2.1347	3.3662	3.3662
C2	2.7465		2.3901	2.3901	1.3825	1.3825	4.4880	1.7415	3.3662	3.3662	2.1347	2.1347
C3	1.3825	2.3901		2.4060	2.7757	1.3841	2.7049	3.9924	1.0735	3.3768	3.8492	2.1370
C4	1.3825	2.3901	2.4060		1.3841	2.7757	2.7049	3.9924	3.3768	1.0735	2.1370	3.8492
C5	2.3901	1.3825	2.7757	1.3841		2.4060	3.9924	2.7049	3.8492	2.1370	1.0735	3.3768
C6	2.3901	1.3825	1.3841	2.7757	2.4060		3.9924	2.7049	2.1370	3.8492	3.3768	1.0735
Cl7	1.7415	4.4880	2.7049	2.7049	3.9924	3.9924		6.2295	2.8420	2.8420	4.8418	4.8418
Cl8	4.4880	1.7415	3.9924	3.9924	2.7049	2.7049	6.2295		4.8418	4.8418	2.8420	2.8420
H9	2.1347	3.3662	1.0735	3.3768	3.8492	2.1370	2.8420	4.8418		4.2602	4.9227	2.4666
H10	2.1347	3.3662	3.3768	1.0735	2.1370	3.8492	2.8420	4.8418	4.2602		2.4666	4.9227
H11	3.3662	2.1347	3.8492	2.1370	1.0735	3.3768	4.8418	2.8420	4.9227	2.4666		4.2602
H12	3.3662	2.1347	2.1370	3.8492	3.3768	1.0735	4.8418	2.8420	2.4666	4.9227	4.2602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.521	C1	C3	H9	120.201
C1	C4	C5	119.521	C1	C4	H10	120.201
C2	C5	C4	119.521	C2	C5	H11	120.201
C2	C6	C3	119.521	C2	C6	H12	120.201
C3	C1	C4	120.957	C3	C1	Cl7	119.521
C3	C6	H12	120.278	C4	C1	Cl7	119.521
C4	C5	H11	120.278	C5	C2	C6	120.957
C5	C2	Cl8	119.521	C5	C4	H10	120.278
C6	C2	Cl8	119.521	C6	C3	H9	120.278

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

using model chemistry: HF/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	-0.164
2	C	-0.164
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	Cl	0.008
8	Cl	0.008
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.187

<r²>	461.028
(<r²>)^1/2	21.472

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

using model chemistry: HF/6-31G**

States and conformations

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