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	hartrees
Energy at 0K	-1150.860390
Energy at 298.15K	-1150.864504
HF Energy	-1150.520346
Nuclear repulsion energy	448.014272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3091	0.00
2	A_g	1647	1563	0.00
3	A_g	1219	1157	0.00
4	A_g	1124	1067	0.00
5	A_g	764	725	0.00
6	A_g	332	315	0.00
7	A_u	941	893	0.00
8	A_u	418	397	0.00
9	B_1g	826	784	0.00
10	B_1u	3242	3078	1.56
11	B_1u	1533	1455	100.80
12	B_1u	1125	1068	100.60
13	B_1u	1032	979	59.92
14	B_1u	553	525	32.76
15	B_2g	921	874	0.00
16	B_2g	650	617	0.00
17	B_2g	297	282	0.00
18	B_2u	3255	3090	2.46
19	B_2u	1445	1372	6.14
20	B_2u	1355	1287	0.00
21	B_2u	1143	1085	4.31
22	B_2u	223	211	1.15
23	B_3g	3244	3079	0.00
24	B_3g	1638	1554	0.00
25	B_3g	1335	1267	0.00
26	B_3g	643	610	0.00
27	B_3g	359	340	0.00
28	B_3u	818	777	55.90
29	B_3u	489	465	12.24
30	B_3u	103	98	0.69

Atom	y (Å)	z (Å)
C1	0.000	1.384
C2	0.000	-1.384
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.133
Cl8	0.000	-3.133
H9	2.149	1.245
H10	-2.149	1.245
H11	-2.149	-1.245
H12	2.149	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7679	1.3942	1.3942	2.4090	2.4090	1.7490	4.5169	2.1531	2.1531	3.3949	3.3949
C2	2.7679		2.4090	2.4090	1.3942	1.3942	4.5169	1.7490	3.3949	3.3949	2.1531	2.1531
C3	1.3942	2.4090		2.4266	2.7987	1.3943	2.7213	4.0177	1.0837	3.4062	3.8823	2.1552
C4	1.3942	2.4090	2.4266		1.3943	2.7987	2.7213	4.0177	3.4062	1.0837	2.1552	3.8823
C5	2.4090	1.3942	2.7987	1.3943		2.4266	4.0177	2.7213	3.8823	2.1552	1.0837	3.4062
C6	2.4090	1.3942	1.3943	2.7987	2.4266		4.0177	2.7213	2.1552	3.8823	3.4062	1.0837
Cl7	1.7490	4.5169	2.7213	2.7213	4.0177	4.0177		6.2659	2.8605	2.8605	4.8764	4.8764
Cl8	4.5169	1.7490	4.0177	4.0177	2.7213	2.7213	6.2659		4.8764	4.8764	2.8605	2.8605
H9	2.1531	3.3949	1.0837	3.4062	3.8823	2.1552	2.8605	4.8764		4.2972	4.9660	2.4891
H10	2.1531	3.3949	3.4062	1.0837	2.1552	3.8823	2.8605	4.8764	4.2972		2.4891	4.9660
H11	3.3949	2.1531	3.8823	2.1552	1.0837	3.4062	4.8764	2.8605	4.9660	2.4891		4.2972
H12	3.3949	2.1531	2.1552	3.8823	3.4062	1.0837	4.8764	2.8605	2.4891	4.9660	4.2972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.511	C1	C3	H9	120.149
C1	C4	C5	119.511	C1	C4	H10	120.149
C2	C5	C4	119.511	C2	C5	H11	120.149
C2	C6	C3	119.511	C2	C6	H12	120.149
C3	C1	C4	120.977	C3	C1	Cl7	119.511
C3	C6	H12	120.340	C4	C1	Cl7	119.511
C4	C5	H11	120.340	C5	C2	C6	120.977
C5	C2	Cl8	119.511	C5	C4	H10	120.340
C6	C2	Cl8	119.511	C6	C3	H9	120.340

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	-0.084
2	C	-0.084
3	C	-0.140
4	C	-0.140
5	C	-0.140
6	C	-0.140
7	Cl	-0.005
8	Cl	-0.005
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

<r²>	465.907
(<r²>)^1/2	21.585

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)