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	hartrees
Energy at 0K	-1150.748467
Energy at 298.15K	-1150.752445
HF Energy	-1150.748467
Nuclear repulsion energy	446.098860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3119	0.00
2	A_g	1588	1566	0.00
3	A_g	1165	1149	0.00
4	A_g	1088	1073	0.00
5	A_g	738	728	0.00
6	A_g	323	318	0.00
7	A_u	919	906	0.00
8	A_u	406	400	0.00
9	B_1g	790	779	0.00
10	B_1u	3148	3105	1.58
11	B_1u	1467	1446	106.97
12	B_1u	1077	1062	99.56
13	B_1u	990	976	63.82
14	B_1u	537	530	38.13
15	B_2g	912	899	0.00
16	B_2g	673	664	0.00
17	B_2g	289	285	0.00
18	B_2u	3161	3118	1.51
19	B_2u	1394	1375	4.22
20	B_2u	1342	1324	0.06
21	B_2u	1096	1081	6.24
22	B_2u	217	214	0.98
23	B_3g	3149	3106	0.00
24	B_3g	1583	1561	0.00
25	B_3g	1270	1252	0.00
26	B_3g	617	609	0.00
27	B_3g	347	343	0.00
28	B_3u	793	782	49.89
29	B_3u	475	469	13.59
30	B_3u	99	98	0.59

Atom	y (Å)	z (Å)
C1	0.000	1.390
C2	0.000	-1.390
C3	1.220	0.700
C4	-1.220	0.700
C5	-1.220	-0.700
C6	1.220	-0.700
Cl7	0.000	3.144
Cl8	0.000	-3.144
H9	2.162	1.252
H10	-2.162	1.252
H11	-2.162	-1.252
H12	2.162	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7810	1.4015	1.4015	2.4204	2.4204	1.7538	4.5348	2.1666	2.1666	3.4146	3.4146
C2	2.7810		2.4204	2.4204	1.4015	1.4015	4.5348	1.7538	3.4146	3.4146	2.1666	2.1666
C3	1.4015	2.4204		2.4394	2.8128	1.4004	2.7315	4.0333	1.0923	3.4267	3.9050	2.1680
C4	1.4015	2.4204	2.4394		1.4004	2.8128	2.7315	4.0333	3.4267	1.0923	2.1680	3.9050
C5	2.4204	1.4015	2.8128	1.4004		2.4394	4.0333	2.7315	3.9050	2.1680	1.0923	3.4267
C6	2.4204	1.4015	1.4004	2.8128	2.4394		4.0333	2.7315	2.1680	3.9050	3.4267	1.0923
Cl7	1.7538	4.5348	2.7315	2.7315	4.0333	4.0333		6.2886	2.8731	2.8731	4.8995	4.8995
Cl8	4.5348	1.7538	4.0333	4.0333	2.7315	2.7315	6.2886		4.8995	4.8995	2.8731	2.8731
H9	2.1666	3.4146	1.0923	3.4267	3.9050	2.1680	2.8731	4.8995		4.3244	4.9973	2.5045
H10	2.1666	3.4146	3.4267	1.0923	2.1680	3.9050	2.8731	4.8995	4.3244		2.5045	4.9973
H11	3.4146	2.1666	3.9050	2.1680	1.0923	3.4267	4.8995	2.8731	4.9973	2.5045		4.3244
H12	3.4146	2.1666	2.1680	3.9050	3.4267	1.0923	4.8995	2.8731	2.5045	4.9973	4.3244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.509	C1	C3	H9	120.131
C1	C4	C5	119.509	C1	C4	H10	120.131
C2	C5	C4	119.509	C2	C5	H11	120.131
C2	C6	C3	119.509	C2	C6	H12	120.131
C3	C1	C4	120.983	C3	C1	Cl7	119.509
C3	C6	H12	120.360	C4	C1	Cl7	119.509
C4	C5	H11	120.360	C5	C2	C6	120.983
C5	C2	Cl8	119.509	C5	C4	H10	120.360
C6	C2	Cl8	119.509	C6	C3	H9	120.360

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

using model chemistry: PBEPBE/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	-0.120
2	C	-0.120
3	C	-0.074
4	C	-0.074
5	C	-0.074
6	C	-0.074
7	Cl	0.010
8	Cl	0.010
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129

<r²>	468.930
(<r²>)^1/2	21.655

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

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

States and conformations

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