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	hartrees
Energy at 0K	-430.406091
Energy at 298.15K
HF Energy	-430.002575
Nuclear repulsion energy	339.523194

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	3242	3118	0.00	303.88	0.13	0.23
2	A_g	1647	1584	0.00	4.48	0.75	0.86
3	A_g	1259	1211	0.00	34.14	0.06	0.12
4	A_g	1152	1108	0.00	8.65	0.58	0.73
5	A_g	857	825	0.00	40.90	0.05	0.10
6	A_g	450	433	0.00	5.91	0.31	0.48
7	A_u	947	911	0.00	0.00	0.69	0.82
8	A_u	432	415	0.00	0.00	0.65	0.78
9	B_1g	807	777	0.00	0.53	0.75	0.86
10	B_1u	3227	3104	3.27	0.00	0.50	0.67
11	B_1u	1524	1466	239.26	0.00	0.00	0.00
12	B_1u	1203	1157	190.80	0.00	0.49	0.66
13	B_1u	1018	979	6.09	0.00	0.00	0.00
14	B_1u	735	707	67.13	0.00	0.00	0.00
15	B_2g	924	889	0.00	0.01	0.75	0.86
16	B_2g	694	667	0.00	0.95	0.75	0.86
17	B_2g	371	357	0.00	2.95	0.75	0.86
18	B_2u	3241	3117	0.09	0.00	0.36	0.53
19	B_2u	1434	1379	0.48	0.00	0.51	0.68
20	B_2u	1377	1324	0.00	0.00	0.66	0.80
21	B_2u	1098	1056	10.50	0.00	0.70	0.82
22	B_2u	344	330	4.73	0.00	0.52	0.68
23	B_3g	3230	3106	0.00	118.20	0.75	0.86
24	B_3g	1662	1598	0.00	9.25	0.75	0.86
25	B_3g	1285	1236	0.00	1.31	0.75	0.86
26	B_3g	639	615	0.00	5.38	0.75	0.86
27	B_3g	441	424	0.00	0.05	0.75	0.86
28	B_3u	848	815	77.74	0.00	0.00	0.00
29	B_3u	509	490	19.05	0.00	0.00	0.00
30	B_3u	158	152	1.85	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.222	0.700
C4	-1.222	0.700
C5	-1.222	-0.700
C6	1.222	-0.700
F7	0.000	2.732
F8	0.000	-2.732
H9	2.151	1.266
H10	-2.151	1.266
H11	-2.151	-1.266
H12	2.151	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7379	1.3926	1.3926	2.4030	2.4030	1.3628	4.1006	2.1538	2.1538	3.4019	3.4019
C2	2.7379		2.4030	2.4030	1.3926	1.3926	4.1006	1.3628	3.4019	3.4019	2.1538	2.1538
C3	1.3926	2.4030		2.4432	2.8163	1.4008	2.3703	3.6430	1.0884	3.4201	3.9044	2.1754
C4	1.3926	2.4030	2.4432		1.4008	2.8163	2.3703	3.6430	3.4201	1.0884	2.1754	3.9044
C5	2.4030	1.3926	2.8163	1.4008		2.4432	3.6430	2.3703	3.9044	2.1754	1.0884	3.4201
C6	2.4030	1.3926	1.4008	2.8163	2.4432		3.6430	2.3703	2.1754	3.9044	3.4201	1.0884
F7	1.3628	4.1006	2.3703	2.3703	3.6430	3.6430		5.4634	2.6030	2.6030	4.5401	4.5401
F8	4.1006	1.3628	3.6430	3.6430	2.3703	2.3703	5.4634		4.5401	4.5401	2.6030	2.6030
H9	2.1538	3.4019	1.0884	3.4201	3.9044	2.1754	2.6030	4.5401		4.3027	4.9927	2.5326
H10	2.1538	3.4019	3.4201	1.0884	2.1754	3.9044	2.6030	4.5401	4.3027		2.5326	4.9927
H11	3.4019	2.1538	3.9044	2.1754	1.0884	3.4201	4.5401	2.6030	4.9927	2.5326		4.3027
H12	3.4019	2.1538	2.1754	3.9044	3.4201	1.0884	4.5401	2.6030	2.5326	4.9927	4.3027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.690	C1	C3	H9	119.983
C1	C4	C5	118.690	C1	C4	H10	119.983
C2	C5	C4	118.690	C2	C5	H11	119.983
C2	C6	C3	118.690	C2	C6	H12	119.983
C3	C1	C4	122.620	C3	C1	F7	118.690
C3	C6	H12	121.327	C4	C1	F7	118.690
C4	C5	H11	121.327	C5	C2	C6	122.620
C5	C2	F8	118.690	C5	C4	H10	121.327
C6	C2	F8	118.690	C6	C3	H9	121.327

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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