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	hartrees
Energy at 0K	-1150.958668
Energy at 298.15K	-1150.962865
HF Energy	-1150.545461
Nuclear repulsion energy	449.207439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3100	0.00
2	A_g	1619	1546	0.00
3	A_g	1202	1148	0.00
4	A_g	1118	1068	0.00
5	A_g	757	723	0.00
6	A_g	331	316	0.00
7	A_u	952	910	0.00
8	A_u	419	400	0.00
9	B_1g	841	803	0.00
10	B_1u	3231	3086	0.78
11	B_1u	1510	1442	101.10
12	B_1u	1114	1064	99.49
13	B_1u	1023	977	53.86
14	B_1u	554	529	30.92
15	B_2g	960	917	0.00
16	B_2g	705	674	0.00
17	B_2g	300	286	0.00
18	B_2u	3245	3099	0.58
19	B_2u	1423	1359	7.25
20	B_2u	1344	1284	0.01
21	B_2u	1126	1076	4.92
22	B_2u	221	211	1.17
23	B_3g	3233	3087	0.00
24	B_3g	1619	1546	0.00
25	B_3g	1317	1258	0.00
26	B_3g	635	607	0.00
27	B_3g	354	338	0.00
28	B_3u	843	805	44.98
29	B_3u	500	478	10.80
30	B_3u	103	99	0.73

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.122
Cl8	0.000	-3.122
H9	2.144	1.245
H10	-2.144	1.245
H11	-2.144	-1.245
H12	2.144	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7589	1.3916	1.3916	2.4034	2.4034	1.7429	4.5018	2.1485	2.1485	3.3889	3.3889
C2	2.7589		2.4034	2.4034	1.3916	1.3916	4.5018	1.7429	3.3889	3.3889	2.1485	2.1485
C3	1.3916	2.4034		2.4243	2.7954	1.3918	2.7124	4.0061	1.0817	3.4010	3.8771	2.1530
C4	1.3916	2.4034	2.4243		1.3918	2.7954	2.7124	4.0061	3.4010	1.0817	2.1530	3.8771
C5	2.4034	1.3916	2.7954	1.3918		2.4243	4.0061	2.7124	3.8771	2.1530	1.0817	3.4010
C6	2.4034	1.3916	1.3918	2.7954	2.4243		4.0061	2.7124	2.1530	3.8771	3.4010	1.0817
Cl7	1.7429	4.5018	2.7124	2.7124	4.0061	4.0061		6.2447	2.8500	2.8500	4.8652	4.8652
Cl8	4.5018	1.7429	4.0061	4.0061	2.7124	2.7124	6.2447		4.8652	4.8652	2.8500	2.8500
H9	2.1485	3.3889	1.0817	3.4010	3.8771	2.1530	2.8500	4.8652		4.2885	4.9588	2.4898
H10	2.1485	3.3889	3.4010	1.0817	2.1530	3.8771	2.8500	4.8652	4.2885		2.4898	4.9588
H11	3.3889	2.1485	3.8771	2.1530	1.0817	3.4010	4.8652	2.8500	4.9588	2.4898		4.2885
H12	3.3889	2.1485	2.1530	3.8771	3.4010	1.0817	4.8652	2.8500	2.4898	4.9588	4.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.420	C1	C3	H9	120.084
C1	C4	C5	119.420	C1	C4	H10	120.084
C2	C5	C4	119.420	C2	C5	H11	120.084
C2	C6	C3	119.420	C2	C6	H12	120.084
C3	C1	C4	121.161	C3	C1	Cl7	119.420
C3	C6	H12	120.496	C4	C1	Cl7	119.420
C4	C5	H11	120.496	C5	C2	C6	121.161
C5	C2	Cl8	119.420	C5	C4	H10	120.496
C6	C2	Cl8	119.420	C6	C3	H9	120.496

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.155
2	C	0.155
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	Cl	-0.151
8	Cl	-0.151
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146

<r²>	463.200
(<r²>)^1/2	21.522

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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