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	hartrees
Energy at 0K	-1150.626061
Energy at 298.15K	-1150.630190
HF Energy	-1150.416947
Nuclear repulsion energy	440.718317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3261	0.00
2	A_g	1626	1626	0.00
3	A_g	1236	1236	0.00
4	A_g	1106	1106	0.00
5	A_g	747	747	0.00
6	A_g	320	320	0.00
7	A_u	976	976	0.00
8	A_u	428	428	0.00
9	B_1g	849	849	0.00
10	B_1u	3244	3244	0.32
11	B_1u	1536	1536	89.23
12	B_1u	1114	1114	81.76
13	B_1u	1044	1044	96.70
14	B_1u	511	511	37.47
15	B_2g	954	954	0.00
16	B_2g	693	693	0.00
17	B_2g	294	294	0.00
18	B_2u	3259	3259	1.97
19	B_2u	1437	1437	7.05
20	B_2u	1360	1360	1.20
21	B_2u	1151	1151	4.12
22	B_2u	210	210	1.97
23	B_3g	3245	3245	0.00
24	B_3g	1638	1638	0.00
25	B_3g	1361	1361	0.00
26	B_3g	655	655	0.00
27	B_3g	345	345	0.00
28	B_3u	846	846	71.02
29	B_3u	501	501	20.31
30	B_3u	100	100	1.19

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.220	0.702
C4	-1.220	0.702
C5	-1.220	-0.702
C6	1.220	-0.702
Cl7	0.000	3.207
Cl8	0.000	-3.207
H9	2.154	1.250
H10	-2.154	1.250
H11	-2.154	-1.250
H12	2.154	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7608	1.3963	1.3963	2.4134	2.4134	1.8267	4.5875	2.1583	2.1583	3.4001	3.4001
C2	2.7608		2.4134	2.4134	1.3963	1.3963	4.5875	1.8267	3.4001	3.4001	2.1583	2.1583
C3	1.3963	2.4134		2.4405	2.8153	1.4035	2.7867	4.0949	1.0831	3.4188	3.8984	2.1638
C4	1.3963	2.4134	2.4405		1.4035	2.8153	2.7867	4.0949	3.4188	1.0831	2.1638	3.8984
C5	2.4134	1.3963	2.8153	1.4035		2.4405	4.0949	2.7867	3.8984	2.1638	1.0831	3.4188
C6	2.4134	1.3963	1.4035	2.8153	2.4405		4.0949	2.7867	2.1638	3.8984	3.4188	1.0831
Cl7	1.8267	4.5875	2.7867	2.7867	4.0949	4.0949		6.4142	2.9105	2.9105	4.9505	4.9505
Cl8	4.5875	1.8267	4.0949	4.0949	2.7867	2.7867	6.4142		4.9505	4.9505	2.9105	2.9105
H9	2.1583	3.4001	1.0831	3.4188	3.8984	2.1638	2.9105	4.9505		4.3087	4.9815	2.5001
H10	2.1583	3.4001	3.4188	1.0831	2.1638	3.8984	2.9105	4.9505	4.3087		2.5001	4.9815
H11	3.4001	2.1583	3.8984	2.1638	1.0831	3.4188	4.9505	2.9105	4.9815	2.5001		4.3087
H12	3.4001	2.1583	2.1638	3.8984	3.4188	1.0831	4.9505	2.9105	2.5001	4.9815	4.3087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.081	C1	C3	H9	120.508
C1	C4	C5	119.081	C1	C4	H10	120.508
C2	C5	C4	119.081	C2	C5	H11	120.508
C2	C6	C3	119.081	C2	C6	H12	120.508
C3	C1	C4	121.839	C3	C1	Cl7	119.081
C3	C6	H12	120.411	C4	C1	Cl7	119.081
C4	C5	H11	120.411	C5	C2	C6	121.839
C5	C2	Cl8	119.081	C5	C4	H10	120.411
C6	C2	Cl8	119.081	C6	C3	H9	120.411

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

using model chemistry: B2PLYP/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	-0.240
2	C	-0.240
3	C	-0.105
4	C	-0.105
5	C	-0.105
6	C	-0.105
7	Cl	0.082
8	Cl	0.082
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

<r²>	483.640
(<r²>)^1/2	21.992

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

using model chemistry: B2PLYP/6-31G

States and conformations

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