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	hartrees
Energy at 0K	-82.964067
Energy at 298.15K
HF Energy	-82.964067
Nuclear repulsion energy	174.660062

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	3423	3074	0.00	245.45	0.28	0.44
2	A_g	1822	1636	0.00	3.16	0.72	0.84
3	A_g	1391	1249	0.00	20.79	0.12	0.21
4	A_g	1242	1115	0.00	5.65	0.73	0.84
5	A_g	925	831	0.00	40.23	0.11	0.20
6	A_g	473	425	0.00	5.94	0.59	0.74
7	A_u	1091	980	0.00	0.00	0.00	0.00
8	A_u	459	412	0.00	0.00	0.00	0.00
9	B_1g	934	838	0.00	11.48	0.75	0.86
10	B_1u	3400	3054	12.25	0.00	0.75	0.86
11	B_1u	1678	1507	316.63	0.00	0.00	0.00
12	B_1u	1339	1202	222.68	0.00	0.00	0.00
13	B_1u	1095	984	9.72	0.00	0.00	0.00
14	B_1u	790	709	60.49	0.00	0.75	0.86
15	B_2g	1060	952	0.00	8.32	0.75	0.86
16	B_2g	741	666	0.00	0.01	0.75	0.86
17	B_2g	409	367	0.00	6.63	0.75	0.86
18	B_2u	3422	3073	11.81	0.00	0.28	0.44
19	B_2u	1558	1399	1.05	0.00	0.00	0.00
20	B_2u	1303	1170	1.68	0.00	0.13	0.00
21	B_2u	1162	1043	16.98	0.00	0.00	0.00
22	B_2u	371	333	6.12	0.00	0.64	0.78
23	B_3g	3404	3056	0.00	91.30	0.75	0.86
24	B_3g	1813	1628	0.00	17.62	0.75	0.86
25	B_3g	1400	1257	0.00	0.28	0.75	0.86
26	B_3g	677	608	0.00	10.59	0.75	0.86
27	B_3g	473	425	0.00	0.03	0.75	0.86
28	B_3u	954	857	102.22	0.00	0.00	0.00
29	B_3u	564	507	15.86	0.00	0.00	0.00
30	B_3u	177	159	2.49	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.376
C2	0.000	-1.376
C3	1.226	0.703
C4	-1.226	0.703
C5	-1.226	-0.703
C6	1.226	-0.703
F7	0.000	2.713
F8	0.000	-2.713
H9	2.147	1.263
H10	-2.147	1.263
H11	-2.147	-1.263
H12	2.147	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7515	1.3985	1.3985	2.4130	2.4130	1.3375	4.0889	2.1500	2.1500	3.4021	3.4021
C2	2.7515		2.4130	2.4130	1.3985	1.3985	4.0889	1.3375	3.4021	3.4021	2.1500	2.1500
C3	1.3985	2.4130		2.4518	2.8259	1.4053	2.3548	3.6292	1.0783	3.4192	3.9040	2.1710
C4	1.3985	2.4130	2.4518		1.4053	2.8259	2.3548	3.6292	3.4192	1.0783	2.1710	3.9040
C5	2.4130	1.3985	2.8259	1.4053		2.4518	3.6292	2.3548	3.9040	2.1710	1.0783	3.4192
C6	2.4130	1.3985	1.4053	2.8259	2.4518		3.6292	2.3548	2.1710	3.9040	3.4192	1.0783
F7	1.3375	4.0889	2.3548	2.3548	3.6292	3.6292		5.4264	2.5908	2.5908	4.5191	4.5191
F8	4.0889	1.3375	3.6292	3.6292	2.3548	2.3548	5.4264		4.5191	4.5191	2.5908	2.5908
H9	2.1500	3.4021	1.0783	3.4192	3.9040	2.1710	2.5908	4.5191		4.2941	4.9822	2.5265
H10	2.1500	3.4021	3.4192	1.0783	2.1710	3.9040	2.5908	4.5191	4.2941		2.5265	4.9822
H11	3.4021	2.1500	3.9040	2.1710	1.0783	3.4192	4.5191	2.5908	4.9822	2.5265		4.2941
H12	3.4021	2.1500	2.1710	3.9040	3.4192	1.0783	4.5191	2.5908	2.5265	4.9822	4.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.770	C1	C3	H9	119.907
C1	C4	C5	118.770	C1	C4	H10	119.907
C2	C5	C4	118.770	C2	C5	H11	119.907
C2	C6	C3	118.770	C2	C6	H12	119.907
C3	C1	C4	122.460	C3	C1	F7	118.770
C3	C6	H12	121.323	C4	C1	F7	118.770
C4	C5	H11	121.323	C5	C2	C6	122.460
C5	C2	F8	118.770	C5	C4	H10	121.323
C6	C2	F8	118.770	C6	C3	H9	121.323

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

using model chemistry: HF/CEP-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	0.139
2	C	0.139
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	C	-0.253
7	F	-0.233
8	F	-0.233
9	H	0.300
10	H	0.300
11	H	0.300
12	H	0.300

<r²>	203.398
(<r²>)^1/2	14.262

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

using model chemistry: HF/CEP-31G*

States and conformations

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