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	hartrees
Energy at 0K	-429.560470
Energy at 298.15K
HF Energy	-428.409135
Nuclear repulsion energy	340.906284

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	3305	3088	0.00	246.14	0.15	0.27
2	A_g	1699	1587	0.00	7.06	0.68	0.81
3	A_g	1318	1232	0.00	14.12	0.17	0.29
4	A_g	1184	1106	0.00	8.85	0.68	0.81
5	A_g	879	822	0.00	30.42	0.10	0.18
6	A_g	455	425	0.00	4.38	0.46	0.63
7	A_u	911	851	0.00	0.00	0.50	0.67
8	A_u	419	391	0.00	0.00	0.50	0.67
9	B_1g	811	758	0.00	5.06	0.75	0.86
10	B_1u	3291	3075	3.53	0.00	0.00	0.00
11	B_1u	1582	1478	238.80	0.00	0.00	0.00
12	B_1u	1265	1182	149.31	0.00	0.00	0.00
13	B_1u	1039	971	3.37	0.00	0.00	0.00
14	B_1u	756	706	46.53	0.00	0.00	0.00
15	B_2g	872	815	0.00	2.41	0.75	0.86
16	B_2g	522	488	0.00	2.03	0.75	0.86
17	B_2g	366	342	0.00	2.61	0.75	0.86
18	B_2u	3304	3088	0.36	0.00	0.00	0.00
19	B_2u	1488	1390	1.15	0.00	0.00	0.00
20	B_2u	1449	1354	0.15	0.00	0.00	0.00
21	B_2u	1125	1051	12.16	0.00	0.00	0.00
22	B_2u	348	325	4.70	0.00	0.00	0.00
23	B_3g	3293	3077	0.00	113.43	0.75	0.86
24	B_3g	1689	1578	0.00	5.59	0.75	0.86
25	B_3g	1318	1232	0.00	2.12	0.75	0.86
26	B_3g	649	606	0.00	7.16	0.75	0.86
27	B_3g	443	414	0.00	0.11	0.75	0.86
28	B_3u	823	769	87.54	0.00	0.00	0.00
29	B_3u	507	474	6.98	0.00	0.00	0.00
30	B_3u	161	150	1.59	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	2.137	1.261
H10	-2.137	1.261
H11	-2.137	-1.261
H12	2.137	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7361	1.3887	1.3887	2.3961	2.3961	1.3550	4.0911	2.1393	2.1393	3.3874	3.3874
C2	2.7361		2.3961	2.3961	1.3887	1.3887	4.0911	1.3550	3.3874	3.3874	2.1393	2.1393
C3	1.3887	2.3961		2.4314	2.8024	1.3936	2.3630	3.6295	1.0798	3.3994	3.8819	2.1631
C4	1.3887	2.3961	2.4314		1.3936	2.8024	2.3630	3.6295	3.3994	1.0798	2.1631	3.8819
C5	2.3961	1.3887	2.8024	1.3936		2.4314	3.6295	2.3630	3.8819	2.1631	1.0798	3.3994
C6	2.3961	1.3887	1.3936	2.8024	2.4314		3.6295	2.3630	2.1631	3.8819	3.3994	1.0798
F7	1.3550	4.0911	2.3630	2.3630	3.6295	3.6295		5.4461	2.5892	2.5892	4.5204	4.5204
F8	4.0911	1.3550	3.6295	3.6295	2.3630	2.3630	5.4461		4.5204	4.5204	2.5892	2.5892
H9	2.1393	3.3874	1.0798	3.3994	3.8819	2.1631	2.5892	4.5204		4.2732	4.9615	2.5210
H10	2.1393	3.3874	3.3994	1.0798	2.1631	3.8819	2.5892	4.5204	4.2732		2.5210	4.9615
H11	3.3874	2.1393	3.8819	2.1631	1.0798	3.3994	4.5204	2.5892	4.9615	2.5210		4.2732
H12	3.3874	2.1393	2.1631	3.8819	3.3994	1.0798	4.5204	2.5892	2.5210	4.9615	4.2732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.906	C1	C3	H9	119.621
C1	C4	C5	118.906	C1	C4	H10	119.621
C2	C5	C4	118.906	C2	C5	H11	119.621
C2	C6	C3	118.906	C2	C6	H12	119.621
C3	C1	C4	122.189	C3	C1	F7	118.906
C3	C6	H12	121.473	C4	C1	F7	118.906
C4	C5	H11	121.473	C5	C2	C6	122.189
C5	C2	F8	118.906	C5	C4	H10	121.473
C6	C2	F8	118.906	C6	C3	H9	121.473

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)