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	hartrees
Energy at 0K	-1151.559733
Energy at 298.15K	-1151.563849
HF Energy	-1151.559733
Nuclear repulsion energy	448.192474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3097	0.00
2	A_g	1618	1558	0.00
3	A_g	1201	1157	0.00
4	A_g	1100	1060	0.00
5	A_g	746	719	0.00
6	A_g	327	315	0.00
7	A_u	957	922	0.00
8	A_u	416	401	0.00
9	B_1g	820	790	0.00
10	B_1u	3200	3082	3.84
11	B_1u	1512	1456	103.69
12	B_1u	1100	1060	115.49
13	B_1u	1021	983	74.49
14	B_1u	542	522	42.45
15	B_2g	946	911	0.00
16	B_2g	694	668	0.00
17	B_2g	294	283	0.00
18	B_2u	3214	3096	8.46
19	B_2u	1425	1373	6.12
20	B_2u	1328	1280	0.13
21	B_2u	1125	1084	4.42
22	B_2u	219	211	0.67
23	B_3g	3201	3083	0.00
24	B_3g	1616	1556	0.00
25	B_3g	1325	1276	0.00
26	B_3g	632	608	0.00
27	B_3g	350	337	0.00
28	B_3u	820	790	55.23
29	B_3u	490	472	26.70
30	B_3u	102	98	0.45

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
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		2.7621	1.3927	1.3927	2.4058	2.4058	1.7508	4.5129	2.1524	2.1524	3.3918	3.3918
C2	2.7621		2.4058	2.4058	1.3927	1.3927	4.5129	1.7508	3.3918	3.3918	2.1524	2.1524
C3	1.3927	2.4058		2.4258	2.7975	1.3933	2.7205	4.0160	1.0835	3.4052	3.8809	2.1541
C4	1.3927	2.4058	2.4258		1.3933	2.7975	2.7205	4.0160	3.4052	1.0835	2.1541	3.8809
C5	2.4058	1.3927	2.7975	1.3933		2.4258	4.0160	2.7205	3.8809	2.1541	1.0835	3.4052
C6	2.4058	1.3927	1.3933	2.7975	2.4258		4.0160	2.7205	2.1541	3.8809	3.4052	1.0835
Cl7	1.7508	4.5129	2.7205	2.7205	4.0160	4.0160		6.2636	2.8598	2.8598	4.8745	4.8745
Cl8	4.5129	1.7508	4.0160	4.0160	2.7205	2.7205	6.2636		4.8745	4.8745	2.8598	2.8598
H9	2.1524	3.3918	1.0835	3.4052	3.8809	2.1541	2.8598	4.8745		4.2960	4.9643	2.4877
H10	2.1524	3.3918	3.4052	1.0835	2.1541	3.8809	2.8598	4.8745	4.2960		2.4877	4.9643
H11	3.3918	2.1524	3.8809	2.1541	1.0835	3.4052	4.8745	2.8598	4.9643	2.4877		4.2960
H12	3.3918	2.1524	2.1541	3.8809	3.4052	1.0835	4.8745	2.8598	2.4877	4.9643	4.2960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.434	C1	C3	H9	120.232
C1	C4	C5	119.434	C1	C4	H10	120.232
C2	C5	C4	119.434	C2	C5	H11	120.232
C2	C6	C3	119.434	C2	C6	H12	120.232
C3	C1	C4	121.132	C3	C1	Cl7	119.434
C3	C6	H12	120.334	C4	C1	Cl7	119.434
C4	C5	H11	120.334	C5	C2	C6	121.132
C5	C2	Cl8	119.434	C5	C4	H10	120.334
C6	C2	Cl8	119.434	C6	C3	H9	120.334

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

using model chemistry: TPSSh/6-311G*

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	-0.168
2	C	-0.168
3	C	-0.101
4	C	-0.101
5	C	-0.101
6	C	-0.101
7	Cl	-0.074
8	Cl	-0.074
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222

<r²>	465.829
(<r²>)^1/2	21.583

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

using model chemistry: TPSSh/6-311G*

States and conformations

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