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	hartrees
Energy at 0K	-430.464325
Energy at 298.15K	-430.457319
HF Energy	-428.403703
Nuclear repulsion energy	344.195930

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	3411	3214	0.00	257.48	0.16	0.27
2	A_g	1829	1723	0.00	4.46	0.74	0.85
3	A_g	1404	1323	0.00	17.72	0.18	0.30
4	A_g	1260	1187	0.00	8.19	0.73	0.84
5	A_g	936	881	0.00	31.64	0.10	0.18
6	A_g	489	461	0.00	4.38	0.49	0.65
7	A_u	1083	1020	0.00	0.00	0.00	0.00
8	A_u	476	449	0.00	0.00	0.00	0.00
9	B_1g	921	867	0.00	2.93	0.75	0.86
10	B_1u	3396	3199	8.18	0.00	0.62	0.76
11	B_1u	1700	1602	286.17	0.00	0.36	0.53
12	B_1u	1365	1286	189.87	0.00	0.30	0.46
13	B_1u	1111	1047	2.33	0.00	0.74	0.85
14	B_1u	805	759	60.55	0.00	0.37	0.54
15	B_2g	1055	994	0.00	1.58	0.75	0.86
16	B_2g	768	723	0.00	0.16	0.75	0.86
17	B_2g	420	395	0.00	4.74	0.75	0.86
18	B_2u	3411	3213	4.71	0.00	0.72	0.84
19	B_2u	1573	1482	0.15	0.00	0.38	0.56
20	B_2u	1276	1202	0.66	0.00	0.71	0.83
21	B_2u	1171	1103	18.87	0.00	0.61	0.75
22	B_2u	375	354	6.00	0.00	0.00	0.00
23	B_3g	3398	3201	0.00	118.58	0.75	0.86
24	B_3g	1811	1706	0.00	12.67	0.75	0.86
25	B_3g	1423	1341	0.00	1.12	0.75	0.86
26	B_3g	699	659	0.00	7.09	0.75	0.86
27	B_3g	484	456	0.00	0.03	0.75	0.86
28	B_3u	952	897	109.96	0.00	0.00	0.00
29	B_3u	574	541	8.63	0.00	0.00	0.00
30	B_3u	180	169	2.59	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.723
F8	0.000	-2.723
H9	2.142	1.263
H10	-2.142	1.263
H11	-2.142	-1.263
H12	2.142	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7354	1.3888	1.3888	2.3962	2.3962	1.3557	4.0911	2.1445	2.1445	3.3924	3.3924
C2	2.7354		2.3962	2.3962	1.3888	1.3888	4.0911	1.3557	3.3924	3.3924	2.1445	2.1445
C3	1.3888	2.3962		2.4322	2.8034	1.3940	2.3633	3.6301	1.0851	3.4054	3.8882	2.1676
C4	1.3888	2.3962	2.4322		1.3940	2.8034	2.3633	3.6301	3.4054	1.0851	2.1676	3.8882
C5	2.3962	1.3888	2.8034	1.3940		2.4322	3.6301	2.3633	3.8882	2.1676	1.0851	3.4054
C6	2.3962	1.3888	1.3940	2.8034	2.4322		3.6301	2.3633	2.1676	3.8882	3.4054	1.0851
F7	1.3557	4.0911	2.3633	2.3633	3.6301	3.6301		5.4467	2.5924	2.5924	4.5253	4.5253
F8	4.0911	1.3557	3.6301	3.6301	2.3633	2.3633	5.4467		4.5253	4.5253	2.5924	2.5924
H9	2.1445	3.3924	1.0851	3.4054	3.8882	2.1676	2.5924	4.5253		4.2839	4.9731	2.5259
H10	2.1445	3.3924	3.4054	1.0851	2.1676	3.8882	2.5924	4.5253	4.2839		2.5259	4.9731
H11	3.3924	2.1445	3.8882	2.1676	1.0851	3.4054	4.5253	2.5924	4.9731	2.5259		4.2839
H12	3.3924	2.1445	2.1676	3.8882	3.4054	1.0851	4.5253	2.5924	2.5259	4.9731	4.2839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.976	C1	C3	H9	119.680
C1	C4	C5	118.976	C1	C4	H10	119.680
C2	C5	C4	118.976	C2	C5	H11	119.680
C2	C6	C3	118.976	C2	C6	H12	119.680
C3	C1	C4	122.049	C3	C1	F7	118.976
C3	C6	H12	121.344	C4	C1	F7	118.976
C4	C5	H11	121.344	C5	C2	C6	122.049
C5	C2	F8	118.976	C5	C4	H10	121.344
C6	C2	F8	118.976	C6	C3	H9	121.344

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

using model chemistry: G3

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: G3

States and conformations

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