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	hartrees
Energy at 0K	-427.862260
Energy at 298.15K
HF Energy	-427.604906
Nuclear repulsion energy	339.001544

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	3266	3266	0.00	229.35	0.16	0.28
2	A_g	1665	1665	0.00	7.67	0.69	0.82
3	A_g	1321	1321	0.00	13.30	0.22	0.37
4	A_g	1214	1214	0.00	6.85	0.69	0.81
5	A_g	873	873	0.00	30.97	0.11	0.20
6	A_g	470	470	0.00	5.27	0.42	0.59
7	A_u	1020	1020	0.00	0.00	0.00	0.00
8	A_u	462	462	0.00	0.00	0.00	0.00
9	B_1g	866	866	0.00	6.13	0.75	0.86
10	B_1u	3250	3250	3.16	0.00	0.60	0.75
11	B_1u	1584	1584	182.96	0.00	0.00	0.00
12	B_1u	1294	1294	88.89	0.00	0.00	0.00
13	B_1u	1053	1053	0.40	0.00	0.00	0.00
14	B_1u	763	763	33.65	0.00	0.00	0.00
15	B_2g	1005	1005	0.00	2.53	0.75	0.86
16	B_2g	759	759	0.00	0.04	0.75	0.86
17	B_2g	402	402	0.00	3.68	0.75	0.86
18	B_2u	3264	3264	0.26	0.00	0.00	0.00
19	B_2u	1453	1453	0.01	0.00	0.00	0.00
20	B_2u	1321	1321	0.47	0.00	0.23	0.38
21	B_2u	1142	1142	13.81	0.00	0.00	0.00
22	B_2u	332	332	4.60	0.00	0.00	0.00
23	B_3g	3251	3251	0.00	109.12	0.75	0.86
24	B_3g	1625	1625	0.00	8.05	0.75	0.86
25	B_3g	1355	1355	0.00	1.35	0.75	0.86
26	B_3g	675	675	0.00	7.17	0.75	0.86
27	B_3g	439	439	0.00	0.50	0.75	0.86
28	B_3u	897	897	123.93	0.00	0.00	0.00
29	B_3u	544	544	15.37	0.00	0.00	0.00
30	B_3u	166	166	1.87	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.210	0.697
C4	-1.210	0.697
C5	-1.210	-0.697
C6	1.210	-0.697
F7	0.000	2.757
F8	0.000	-2.757
H9	2.136	1.255
H10	-2.136	1.255
H11	-2.136	-1.255
H12	2.136	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7659	1.3910	1.3910	2.4068	2.4068	1.3736	4.1396	2.1396	2.1396	3.3939	3.3939
C2	2.7659		2.4068	2.4068	1.3910	1.3910	4.1396	1.3736	3.3939	3.3939	2.1396	2.1396
C3	1.3910	2.4068		2.4207	2.7937	1.3947	2.3886	3.6599	1.0803	3.3922	3.8739	2.1603
C4	1.3910	2.4068	2.4207		1.3947	2.7937	2.3886	3.6599	3.3922	1.0803	2.1603	3.8739
C5	2.4068	1.3910	2.7937	1.3947		2.4207	3.6599	2.3886	3.8739	2.1603	1.0803	3.3922
C6	2.4068	1.3910	1.3947	2.7937	2.4207		3.6599	2.3886	2.1603	3.8739	3.3922	1.0803
F7	1.3736	4.1396	2.3886	2.3886	3.6599	3.6599		5.5132	2.6110	2.6110	4.5444	4.5444
F8	4.1396	1.3736	3.6599	3.6599	2.3886	2.3886	5.5132		4.5444	4.5444	2.6110	2.6110
H9	2.1396	3.3939	1.0803	3.3922	3.8739	2.1603	2.6110	4.5444		4.2715	4.9541	2.5093
H10	2.1396	3.3939	3.3922	1.0803	2.1603	3.8739	2.6110	4.5444	4.2715		2.5093	4.9541
H11	3.3939	2.1396	3.8739	2.1603	1.0803	3.3922	4.5444	2.6110	4.9541	2.5093		4.2715
H12	3.3939	2.1396	2.1603	3.8739	3.3922	1.0803	4.5444	2.6110	2.5093	4.9541	4.2715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.530	C1	C3	H9	119.413
C1	C4	C5	119.530	C1	C4	H10	119.413
C2	C5	C4	119.530	C2	C5	H11	119.413
C2	C6	C3	119.530	C2	C6	H12	119.413
C3	C1	C4	120.940	C3	C1	F7	119.530
C3	C6	H12	121.058	C4	C1	F7	119.530
C4	C5	H11	121.058	C5	C2	C6	120.940
C5	C2	F8	119.530	C5	C4	H10	121.058
C6	C2	F8	119.530	C6	C3	H9	121.058

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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