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	hartrees
Energy at 0K	-430.129746
Energy at 298.15K	-430.122880
HF Energy	-428.393797
Nuclear repulsion energy	344.091721

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	3396	3396	0.00	259.11	0.16	0.27
2	A_g	1827	1827	0.00	4.31	0.74	0.85
3	A_g	1397	1397	0.00	19.57	0.15	0.26
4	A_g	1252	1252	0.00	8.41	0.72	0.84
5	A_g	931	931	0.00	30.40	0.09	0.17
6	A_g	487	487	0.00	4.28	0.48	0.65
7	A_u	1075	1075	0.00	0.00	0.00	0.00
8	A_u	474	474	0.00	0.00	0.75	0.86
9	B_1g	917	917	0.00	2.53	0.75	0.86
10	B_1u	3379	3379	7.98	0.00	0.00	0.00
11	B_1u	1691	1691	291.95	0.00	0.00	0.00
12	B_1u	1353	1353	195.70	0.00	0.00	0.00
13	B_1u	1106	1106	3.48	0.00	0.00	0.00
14	B_1u	802	802	66.40	0.00	0.00	0.00
15	B_2g	1055	1055	0.00	1.16	0.75	0.86
16	B_2g	781	781	0.00	0.04	0.75	0.86
17	B_2g	422	422	0.00	4.17	0.75	0.86
18	B_2u	3396	3396	4.54	0.00	0.16	0.00
19	B_2u	1567	1567	0.24	0.00	0.00	0.00
20	B_2u	1270	1270	0.53	0.00	0.65	0.79
21	B_2u	1165	1165	18.04	0.00	0.12	0.00
22	B_2u	374	374	6.45	0.00	0.00	0.00
23	B_3g	3381	3381	0.00	120.15	0.75	0.86
24	B_3g	1809	1809	0.00	12.84	0.75	0.86
25	B_3g	1411	1411	0.00	1.21	0.75	0.86
26	B_3g	697	697	0.00	7.10	0.75	0.86
27	B_3g	482	482	0.00	0.05	0.75	0.86
28	B_3u	956	956	98.49	0.00	0.00	0.00
29	B_3u	580	580	9.93	0.00	0.00	0.00
30	B_3u	180	180	2.80	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.206	0.693
C4	-1.206	0.693
C5	-1.206	-0.693
C6	1.206	-0.693
F7	0.000	2.692
F8	0.000	-2.692
H9	2.125	1.252
H10	-2.125	1.252
H11	-2.125	-1.252
H12	2.125	-1.252

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7267	1.3795	1.3795	2.3840	2.3840	1.3282	4.0549	2.1282	2.1282	3.3702	3.3702
C2	2.7267		2.3840	2.3840	1.3795	1.3795	4.0549	1.3282	3.3702	3.3702	2.1282	2.1282
C3	1.3795	2.3840		2.4115	2.7817	1.3865	2.3339	3.5931	1.0761	3.3777	3.8576	2.1518
C4	1.3795	2.3840	2.4115		1.3865	2.7817	2.3339	3.5931	3.3777	1.0761	2.1518	3.8576
C5	2.3840	1.3795	2.7817	1.3865		2.4115	3.5931	2.3339	3.8576	2.1518	1.0761	3.3777
C6	2.3840	1.3795	1.3865	2.7817	2.4115		3.5931	2.3339	2.1518	3.8576	3.3777	1.0761
F7	1.3282	4.0549	2.3339	2.3339	3.5931	3.5931		5.3831	2.5669	2.5669	4.4800	4.4800
F8	4.0549	1.3282	3.5931	3.5931	2.3339	2.3339	5.3831		4.4800	4.4800	2.5669	2.5669
H9	2.1282	3.3702	1.0761	3.3777	3.8576	2.1518	2.5669	4.4800		4.2507	4.9336	2.5044
H10	2.1282	3.3702	3.3777	1.0761	2.1518	3.8576	2.5669	4.4800	4.2507		2.5044	4.9336
H11	3.3702	2.1282	3.8576	2.1518	1.0761	3.3777	4.4800	2.5669	4.9336	2.5044		4.2507
H12	3.3702	2.1282	2.1518	3.8576	3.3777	1.0761	4.4800	2.5669	2.5044	4.9336	4.2507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.063	C1	C3	H9	119.643
C1	C4	C5	119.063	C1	C4	H10	119.643
C2	C5	C4	119.063	C2	C5	H11	119.643
C2	C6	C3	119.063	C2	C6	H12	119.643
C3	C1	C4	121.874	C3	C1	F7	119.063
C3	C6	H12	121.293	C4	C1	F7	119.063
C4	C5	H11	121.293	C5	C2	C6	121.874
C5	C2	F8	119.063	C5	C4	H10	121.293
C6	C2	F8	119.063	C6	C3	H9	121.293

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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