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	hartrees
Energy at 0K	-1150.875460
Energy at 298.15K	-1150.879589
HF Energy	-1150.520390
Nuclear repulsion energy	448.163481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3089	0.00
2	A_g	1648	1563	0.00
3	A_g	1219	1156	0.00
4	A_g	1125	1067	0.00
5	A_g	765	725	0.00
6	A_g	333	315	0.00
7	A_u	945	896	0.00
8	A_u	419	398	0.00
9	B_1g	828	786	0.00
10	B_1u	3243	3075	1.57
11	B_1u	1534	1455	100.95
12	B_1u	1126	1068	100.47
13	B_1u	1032	979	59.58
14	B_1u	553	525	32.71
15	B_2g	925	877	0.00
16	B_2g	657	623	0.00
17	B_2g	298	283	0.00
18	B_2u	3256	3088	2.46
19	B_2u	1446	1371	6.16
20	B_2u	1356	1286	0.00
21	B_2u	1143	1084	4.33
22	B_2u	223	211	1.15
23	B_3g	3244	3077	0.00
24	B_3g	1638	1554	0.00
25	B_3g	1336	1267	0.00
26	B_3g	643	610	0.00
27	B_3g	359	341	0.00
28	B_3u	821	779	55.71
29	B_3u	491	466	12.39
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	3.132
Cl8	0.000	-3.132
H9	2.148	1.244
H10	-2.148	1.244
H11	-2.148	-1.244
H12	2.148	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7671	1.3937	1.3937	2.4082	2.4082	1.7483	4.5155	2.1525	2.1525	3.3941	3.3941
C2	2.7671		2.4082	2.4082	1.3937	1.3937	4.5155	1.7483	3.3941	3.3941	2.1525	2.1525
C3	1.3937	2.4082		2.4257	2.7976	1.3938	2.7203	4.0163	1.0836	3.4051	3.8812	2.1547
C4	1.3937	2.4082	2.4257		1.3938	2.7976	2.7203	4.0163	3.4051	1.0836	2.1547	3.8812
C5	2.4082	1.3937	2.7976	1.3938		2.4257	4.0163	2.7203	3.8812	2.1547	1.0836	3.4051
C6	2.4082	1.3937	1.3938	2.7976	2.4257		4.0163	2.7203	2.1547	3.8812	3.4051	1.0836
Cl7	1.7483	4.5155	2.7203	2.7203	4.0163	4.0163		6.2638	2.8595	2.8595	4.8750	4.8750
Cl8	4.5155	1.7483	4.0163	4.0163	2.7203	2.7203	6.2638		4.8750	4.8750	2.8595	2.8595
H9	2.1525	3.3941	1.0836	3.4051	3.8812	2.1547	2.8595	4.8750		4.2960	4.9648	2.4887
H10	2.1525	3.3941	3.4051	1.0836	2.1547	3.8812	2.8595	4.8750	4.2960		2.4887	4.9648
H11	3.3941	2.1525	3.8812	2.1547	1.0836	3.4051	4.8750	2.8595	4.9648	2.4887		4.2960
H12	3.3941	2.1525	2.1547	3.8812	3.4051	1.0836	4.8750	2.8595	2.4887	4.9648	4.2960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.517	C1	C3	H9	120.140
C1	C4	C5	119.517	C1	C4	H10	120.140
C2	C5	C4	119.517	C2	C5	H11	120.140
C2	C6	C3	119.517	C2	C6	H12	120.140
C3	C1	C4	120.967	C3	C1	Cl7	119.517
C3	C6	H12	120.344	C4	C1	Cl7	119.517
C4	C5	H11	120.344	C5	C2	C6	120.967
C5	C2	Cl8	119.517	C5	C4	H10	120.344
C6	C2	Cl8	119.517	C6	C3	H9	120.344

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

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