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	hartrees
Energy at 0K	-429.528950
Energy at 298.15K
HF Energy	-428.401554
Nuclear repulsion energy	340.733022

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	3271	3082	0.00	245.72	0.16	0.27
2	A_g	1696	1598	0.00	7.02	0.68	0.81
3	A_g	1317	1241	0.00	13.77	0.17	0.29
4	A_g	1191	1122	0.00	8.80	0.67	0.80
5	A_g	879	829	0.00	29.92	0.10	0.18
6	A_g	456	430	0.00	4.43	0.46	0.63
7	A_u	895	843	0.00	0.00	0.50	0.67
8	A_u	422	398	0.00	0.00	0.50	0.67
9	B_1g	806	759	0.00	5.23	0.75	0.86
10	B_1u	3258	3070	2.92	0.00	0.00	0.00
11	B_1u	1580	1489	247.52	0.00	0.00	0.00
12	B_1u	1264	1191	143.50	0.00	0.00	0.00
13	B_1u	1044	984	3.93	0.00	0.00	0.00
14	B_1u	756	712	48.28	0.00	0.00	0.00
15	B_2g	859	809	0.00	2.51	0.75	0.86
16	B_2g	543	512	0.00	1.83	0.75	0.86
17	B_2g	369	348	0.00	2.83	0.75	0.86
18	B_2u	3271	3082	0.11	0.00	0.00	0.00
19	B_2u	1485	1400	0.67	0.00	0.00	0.00
20	B_2u	1451	1367	0.24	0.00	0.00	0.00
21	B_2u	1132	1066	12.91	0.00	0.00	0.00
22	B_2u	348	328	4.84	0.00	0.00	0.00
23	B_3g	3260	3072	0.00	113.32	0.75	0.86
24	B_3g	1687	1590	0.00	5.37	0.75	0.86
25	B_3g	1322	1245	0.00	2.11	0.75	0.86
26	B_3g	650	612	0.00	7.15	0.75	0.86
27	B_3g	444	418	0.00	0.12	0.75	0.86
28	B_3u	823	775	95.80	0.00	0.00	0.00
29	B_3u	508	479	8.77	0.00	0.00	0.00
30	B_3u	161	152	1.60	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	118.878	C1	C3	H9	119.683
C1	C4	C5	118.878	C1	C4	H10	119.683
C2	C5	C4	118.878	C2	C5	H11	119.683
C2	C6	C3	118.878	C2	C6	H12	119.683
C3	C1	C4	122.244	C3	C1	F7	118.878
C3	C6	H12	121.439	C4	C1	F7	118.878
C4	C5	H11	121.439	C5	C2	C6	122.244
C5	C2	F8	118.878	C5	C4	H10	121.439
C6	C2	F8	118.878	C6	C3	H9	121.439

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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