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	hartrees
Energy at 0K	-430.018440
Energy at 298.15K
HF Energy	-428.561298
Nuclear repulsion energy	341.612319

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	3246	3093	0.00	290.52	0.12	0.21
2	A_g	1649	1572	0.00	4.83	0.72	0.84
3	A_g	1283	1223	0.00	31.45	0.07	0.13
4	A_g	1151	1097	0.00	7.99	0.57	0.73
5	A_g	863	822	0.00	41.35	0.05	0.09
6	A_g	450	429	0.00	5.33	0.30	0.46
7	A_u	926	882	0.00	0.00	0.00	0.00
8	A_u	414	394	0.00	0.00	0.00	0.00
9	B_1g	801	763	0.00	0.58	0.75	0.86
10	B_1u	3230	3077	1.89	0.00	0.74	0.85
11	B_1u	1535	1463	258.61	0.00	0.00	0.00
12	B_1u	1228	1170	181.70	0.00	0.00	0.00
13	B_1u	1024	976	2.67	0.00	0.00	0.00
14	B_1u	752	716	58.85	0.00	0.00	0.00
15	B_2g	878	837	0.00	0.05	0.75	0.86
16	B_2g	597	569	0.00	1.79	0.75	0.86
17	B_2g	359	342	0.00	2.49	0.75	0.86
18	B_2u	3245	3092	0.19	0.00	0.12	0.22
19	B_2u	1469	1400	0.41	0.00	0.00	0.00
20	B_2u	1428	1361	0.28	0.00	0.00	0.00
21	B_2u	1096	1044	10.91	0.00	0.00	0.00
22	B_2u	348	332	4.36	0.00	0.00	0.00
23	B_3g	3232	3080	0.00	108.99	0.75	0.86
24	B_3g	1654	1576	0.00	6.27	0.75	0.86
25	B_3g	1277	1216	0.00	1.60	0.75	0.86
26	B_3g	637	607	0.00	5.04	0.75	0.86
27	B_3g	440	420	0.00	0.02	0.75	0.86
28	B_3u	843	803	73.95	0.00	0.00	0.00
29	B_3u	512	487	18.28	0.00	0.75	0.86
30	B_3u	156	149	1.66	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.714
F8	0.000	-2.714
H9	2.137	1.260
H10	-2.137	1.260
H11	-2.137	-1.260
H12	2.137	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7303	1.3864	1.3864	2.3929	2.3929	1.3488	4.0792	2.1394	2.1394	3.3847	3.3847
C2	2.7303		2.3929	2.3929	1.3864	1.3864	4.0792	1.3488	3.3847	3.3847	2.1394	2.1394
C3	1.3864	2.3929		2.4290	2.8003	1.3933	2.3547	3.6205	1.0806	3.3983	3.8806	2.1629
C4	1.3864	2.3929	2.4290		1.3933	2.8003	2.3547	3.6205	3.3983	1.0806	2.1629	3.8806
C5	2.3929	1.3864	2.8003	1.3933		2.4290	3.6205	2.3547	3.8806	2.1629	1.0806	3.3983
C6	2.3929	1.3864	1.3933	2.8003	2.4290		3.6205	2.3547	2.1629	3.8806	3.3983	1.0806
F7	1.3488	4.0792	2.3547	2.3547	3.6205	3.6205		5.4280	2.5847	2.5847	4.5118	4.5118
F8	4.0792	1.3488	3.6205	3.6205	2.3547	2.3547	5.4280		4.5118	4.5118	2.5847	2.5847
H9	2.1394	3.3847	1.0806	3.3983	3.8806	2.1629	2.5847	4.5118		4.2736	4.9610	2.5194
H10	2.1394	3.3847	3.3983	1.0806	2.1629	3.8806	2.5847	4.5118	4.2736		2.5194	4.9610
H11	3.3847	2.1394	3.8806	2.1629	1.0806	3.3983	4.5118	2.5847	4.9610	2.5194		4.2736
H12	3.3847	2.1394	2.1629	3.8806	3.3983	1.0806	4.5118	2.5847	2.5194	4.9610	4.2736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.830	C1	C3	H9	119.767
C1	C4	C5	118.830	C1	C4	H10	119.767
C2	C5	C4	118.830	C2	C5	H11	119.767
C2	C6	C3	118.830	C2	C6	H12	119.767
C3	C1	C4	122.341	C3	C1	F7	118.830
C3	C6	H12	121.404	C4	C1	F7	118.830
C4	C5	H11	121.404	C5	C2	C6	122.341
C5	C2	F8	118.830	C5	C4	H10	121.404
C6	C2	F8	118.830	C6	C3	H9	121.404

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

using model chemistry: MP2/aug-cc-pVTZ

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: MP2/aug-cc-pVTZ

States and conformations

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