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	hartrees
Energy at 0K	-1151.246796
Energy at 298.15K	-1151.250952
HF Energy	-1151.246796
Nuclear repulsion energy	448.714817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3102	0.00
2	A_g	1649	1578	0.00
3	A_g	1207	1155	0.00
4	A_g	1125	1076	0.00
5	A_g	763	730	0.00
6	A_g	332	318	0.00
7	A_u	963	921	0.00
8	A_u	419	401	0.00
9	B_1g	827	791	0.00
10	B_1u	3228	3088	1.91
11	B_1u	1525	1459	109.12
12	B_1u	1119	1070	100.31
13	B_1u	1024	980	62.33
14	B_1u	555	531	35.90
15	B_2g	954	913	0.00
16	B_2g	699	669	0.00
17	B_2g	299	286	0.00
18	B_2u	3242	3101	2.41
19	B_2u	1442	1379	5.68
20	B_2u	1352	1293	0.03
21	B_2u	1135	1086	5.50
22	B_2u	223	213	1.08
23	B_3g	3229	3090	0.00
24	B_3g	1640	1569	0.00
25	B_3g	1322	1265	0.00
26	B_3g	637	610	0.00
27	B_3g	358	342	0.00
28	B_3u	829	793	57.31
29	B_3u	495	474	15.23
30	B_3u	103	99	0.63

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.127
Cl8	0.000	-3.127
H9	2.149	1.244
H10	-2.149	1.244
H11	-2.149	-1.244
H12	2.149	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7655	1.3929	1.3929	2.4064	2.4064	1.7440	4.5094	2.1531	2.1531	3.3936	3.3936
C2	2.7655		2.4064	2.4064	1.3929	1.3929	4.5094	1.7440	3.3936	3.3936	2.1531	2.1531
C3	1.3929	2.4064		2.4239	2.7953	1.3923	2.7159	4.0104	1.0852	3.4050	3.8805	2.1545
C4	1.3929	2.4064	2.4239		1.3923	2.7953	2.7159	4.0104	3.4050	1.0852	2.1545	3.8805
C5	2.4064	1.3929	2.7953	1.3923		2.4239	4.0104	2.7159	3.8805	2.1545	1.0852	3.4050
C6	2.4064	1.3929	1.3923	2.7953	2.4239		4.0104	2.7159	2.1545	3.8805	3.4050	1.0852
Cl7	1.7440	4.5094	2.7159	2.7159	4.0104	4.0104		6.2534	2.8568	2.8568	4.8703	4.8703
Cl8	4.5094	1.7440	4.0104	4.0104	2.7159	2.7159	6.2534		4.8703	4.8703	2.8568	2.8568
H9	2.1531	3.3936	1.0852	3.4050	3.8805	2.1545	2.8568	4.8703		4.2973	4.9656	2.4881
H10	2.1531	3.3936	3.4050	1.0852	2.1545	3.8805	2.8568	4.8703	4.2973		2.4881	4.9656
H11	3.3936	2.1531	3.8805	2.1545	1.0852	3.4050	4.8703	2.8568	4.9656	2.4881		4.2973
H12	3.3936	2.1531	2.1545	3.8805	3.4050	1.0852	4.8703	2.8568	2.4881	4.9656	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.532	C1	C3	H9	120.145
C1	C4	C5	119.532	C1	C4	H10	120.145
C2	C5	C4	119.532	C2	C5	H11	120.145
C2	C6	C3	119.532	C2	C6	H12	120.145
C3	C1	C4	120.936	C3	C1	Cl7	119.532
C3	C6	H12	120.323	C4	C1	Cl7	119.532
C4	C5	H11	120.323	C5	C2	C6	120.936
C5	C2	Cl8	119.532	C5	C4	H10	120.323
C6	C2	Cl8	119.532	C6	C3	H9	120.323

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

using model chemistry: B3PW91/6-31G*

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	-0.102
2	C	-0.102
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	Cl	0.010
8	Cl	0.010
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

<r²>	463.982
(<r²>)^1/2	21.540

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

using model chemistry: B3PW91/6-31G*

States and conformations

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