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	hartrees
Energy at 0K	-423.194317
Energy at 298.15K
HF Energy	-422.801922
Nuclear repulsion energy	333.806959

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	3528	3136	0.00	132.55	0.19	0.31
2	A_g	1774	1577	0.00	23.05	0.71	0.83
3	A_g	1435	1275	0.00	7.94	0.20	0.34
4	A_g	1242	1104	0.00	10.65	0.67	0.80
5	A_g	895	796	0.00	21.94	0.10	0.18
6	A_g	456	406	0.00	2.74	0.48	0.65
7	A_u	1044	928	0.00	0.00	0.00	0.00
8	A_u	442	393	0.00	0.00	0.72	0.84
9	B_1g	902	802	0.00	5.75	0.75	0.86
10	B_1u	3514	3123	1.63	0.00	0.00	0.00
11	B_1u	1677	1490	142.72	0.00	0.00	0.00
12	B_1u	1410	1253	33.40	0.00	0.00	0.00
13	B_1u	1073	954	1.85	0.00	0.00	0.00
14	B_1u	785	698	4.62	0.00	0.00	0.00
15	B_2g	1016	903	0.00	2.80	0.75	0.86
16	B_2g	752	668	0.00	0.00	0.75	0.86
17	B_2g	389	346	0.00	1.31	0.75	0.86
18	B_2u	3526	3134	16.43	0.00	0.00	0.00
19	B_2u	1520	1351	0.03	0.00	0.00	0.00
20	B_2u	1216	1081	8.23	0.00	0.00	0.00
21	B_2u	1166	1037	4.59	0.00	0.00	0.00
22	B_2u	340	302	2.64	0.00	0.00	0.00
23	B_3g	3515	3125	0.00	74.61	0.75	0.86
24	B_3g	1684	1497	0.00	6.13	0.75	0.86
25	B_3g	1391	1237	0.00	2.51	0.75	0.86
26	B_3g	676	601	0.00	5.75	0.75	0.86
27	B_3g	437	388	0.00	0.53	0.75	0.86
28	B_3u	876	778	36.43	0.00	0.00	0.00
29	B_3u	537	477	0.61	0.00	0.00	0.00
30	B_3u	164	146	0.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.417
C2	0.000	-1.417
C3	1.236	0.706
C4	-1.236	0.706
C5	-1.236	-0.706
C6	1.236	-0.706
F7	0.000	2.789
F8	0.000	-2.789
H9	2.182	1.267
H10	-2.182	1.267
H11	-2.182	-1.267
H12	2.182	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8330	1.4256	1.4256	2.4556	2.4556	1.3729	4.2059	2.1872	2.1872	3.4587	3.4587
C2	2.8330		2.4556	2.4556	1.4256	1.4256	4.2059	1.3729	3.4587	3.4587	2.1872	2.1872
C3	1.4256	2.4556		2.4713	2.8457	1.4110	2.4227	3.7069	1.1005	3.4636	3.9461	2.1878
C4	1.4256	2.4556	2.4713		1.4110	2.8457	2.4227	3.7069	3.4636	1.1005	2.1878	3.9461
C5	2.4556	1.4256	2.8457	1.4110		2.4713	3.7069	2.4227	3.9461	2.1878	1.1005	3.4636
C6	2.4556	1.4256	1.4110	2.8457	2.4713		3.7069	2.4227	2.1878	3.9461	3.4636	1.1005
F7	1.3729	4.2059	2.4227	2.4227	3.7069	3.7069		5.5788	2.6607	2.6607	4.6060	4.6060
F8	4.2059	1.3729	3.7069	3.7069	2.4227	2.4227	5.5788		4.6060	4.6060	2.6607	2.6607
H9	2.1872	3.4587	1.1005	3.4636	3.9461	2.1878	2.6607	4.6060		4.3642	5.0465	2.5339
H10	2.1872	3.4587	3.4636	1.1005	2.1878	3.9461	2.6607	4.6060	4.3642		2.5339	5.0465
H11	3.4587	2.1872	3.9461	2.1878	1.1005	3.4636	4.6060	2.6607	5.0465	2.5339		4.3642
H12	3.4587	2.1872	2.1878	3.9461	3.4636	1.1005	4.6060	2.6607	2.5339	5.0465	4.3642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.917	C1	C3	H9	119.406
C1	C4	C5	119.917	C1	C4	H10	119.406
C2	C5	C4	119.917	C2	C5	H11	119.406
C2	C6	C3	119.917	C2	C6	H12	119.406
C3	C1	C4	120.166	C3	C1	F7	119.917
C3	C6	H12	120.677	C4	C1	F7	119.917
C4	C5	H11	120.677	C5	C2	C6	120.166
C5	C2	F8	119.917	C5	C4	H10	120.677
C6	C2	F8	119.917	C6	C3	H9	120.677

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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