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	hartrees
Energy at 0K	-430.631838
Energy at 298.15K
HF Energy	-430.125656
Nuclear repulsion energy	342.067105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3237	3237	0.00	287.68	0.14	0.25
2	A_g	1656	1656	0.00	4.68	0.71	0.83
3	A_g	1279	1279	0.00	25.38	0.07	0.13
4	A_g	1167	1167	0.00	7.05	0.62	0.77
5	A_g	869	869	0.00	36.73	0.06	0.11
6	A_g	457	457	0.00	5.39	0.38	0.56
7	A_u	969	969	0.00	0.00	0.00	0.00
8	A_u	439	439	0.00	0.00	0.00	0.00
9	B_1g	821	821	0.00	0.02	0.75	0.86
10	B_1u	3223	3223	3.52	0.00	0.00	0.00
11	B_1u	1549	1549	241.36	0.00	0.00	0.00
12	B_1u	1237	1237	194.42	0.00	0.00	0.00
13	B_1u	1033	1033	1.49	0.00	0.00	0.00
14	B_1u	752	752	61.98	0.00	0.00	0.00
15	B_2g	940	940	0.00	0.06	0.75	0.86
16	B_2g	707	707	0.00	0.58	0.75	0.86
17	B_2g	379	379	0.00	3.01	0.75	0.86
18	B_2u	3236	3236	0.15	0.00	0.16	0.28
19	B_2u	1449	1449	0.46	0.00	0.00	0.00
20	B_2u	1356	1356	0.12	0.00	0.65	0.79
21	B_2u	1111	1111	12.07	0.00	0.38	0.55
22	B_2u	349	349	4.29	0.00	0.00	0.00
23	B_3g	3225	3225	0.00	113.96	0.75	0.86
24	B_3g	1658	1658	0.00	8.23	0.75	0.86
25	B_3g	1312	1312	0.00	1.38	0.75	0.86
26	B_3g	649	649	0.00	6.56	0.75	0.86
27	B_3g	448	448	0.00	0.07	0.75	0.86
28	B_3u	862	862	76.54	0.00	0.00	0.00
29	B_3u	523	523	18.83	0.00	0.00	0.00
30	B_3u	161	161	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.212	0.695
C4	-1.212	0.695
C5	-1.212	-0.695
C6	1.212	-0.695
F7	0.000	2.712
F8	0.000	-2.712
H9	2.133	1.256
H10	-2.133	1.256
H11	-2.133	-1.256
H12	2.133	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7279	1.3838	1.3838	2.3893	2.3893	1.3484	4.0763	2.1359	2.1359	3.3783	3.3783
C2	2.7279		2.3893	2.3893	1.3838	1.3838	4.0763	1.3484	3.3783	3.3783	2.1359	2.1359
C3	1.3838	2.3893		2.4232	2.7940	1.3908	2.3529	3.6167	1.0786	3.3914	3.8723	2.1578
C4	1.3838	2.3893	2.4232		1.3908	2.7940	2.3529	3.6167	3.3914	1.0786	2.1578	3.8723
C5	2.3893	1.3838	2.7940	1.3908		2.4232	3.6167	2.3529	3.8723	2.1578	1.0786	3.3914
C6	2.3893	1.3838	1.3908	2.7940	2.4232		3.6167	2.3529	2.1578	3.8723	3.3914	1.0786
F7	1.3484	4.0763	2.3529	2.3529	3.6167	3.6167		5.4246	2.5831	2.5831	4.5051	4.5051
F8	4.0763	1.3484	3.6167	3.6167	2.3529	2.3529	5.4246		4.5051	4.5051	2.5831	2.5831
H9	2.1359	3.3783	1.0786	3.3914	3.8723	2.1578	2.5831	4.5051		4.2664	4.9507	2.5114
H10	2.1359	3.3783	3.3914	1.0786	2.1578	3.8723	2.5831	4.5051	4.2664		2.5114	4.9507
H11	3.3783	2.1359	3.8723	2.1578	1.0786	3.3914	4.5051	2.5831	4.9507	2.5114		4.2664
H12	3.3783	2.1359	2.1578	3.8723	3.3914	1.0786	4.5051	2.5831	2.5114	4.9507	4.2664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.890	C1	C3	H9	119.811
C1	C4	C5	118.890	C1	C4	H10	119.811
C2	C5	C4	118.890	C2	C5	H11	119.811
C2	C6	C3	118.890	C2	C6	H12	119.811
C3	C1	C4	122.220	C3	C1	F7	118.890
C3	C6	H12	121.299	C4	C1	F7	118.890
C4	C5	H11	121.299	C5	C2	C6	122.220
C5	C2	F8	118.890	C5	C4	H10	121.299
C6	C2	F8	118.890	C6	C3	H9	121.299

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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 C6H4F2 (1,4-difluorobenzene)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)