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	hartrees
Energy at 0K	-430.501681
Energy at 298.15K
HF Energy	-430.058748
Nuclear repulsion energy	341.247974

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	3236	3236	0.00	281.79	0.18	0.30
2	A_g	1663	1663	0.00	5.67	0.64	0.78
3	A_g	1285	1285	0.00	19.86	0.12	0.21
4	A_g	1163	1163	0.00	6.60	0.67	0.80
5	A_g	868	868	0.00	32.55	0.09	0.17
6	A_g	456	456	0.00	4.97	0.45	0.62
7	A_u	945	945	0.00	0.00	0.00	0.00
8	A_u	431	431	0.00	0.00	0.00	0.00
9	B_1g	812	812	0.00	0.58	0.75	0.86
10	B_1u	3222	3222	4.80	0.00	0.00	0.00
11	B_1u	1548	1548	247.24	0.00	0.00	0.00
12	B_1u	1238	1238	175.51	0.00	0.00	0.00
13	B_1u	1027	1027	2.15	0.00	0.00	0.00
14	B_1u	747	747	59.11	0.00	0.00	0.00
15	B_2g	906	906	0.00	0.50	0.75	0.86
16	B_2g	665	665	0.00	0.47	0.75	0.86
17	B_2g	378	378	0.00	3.50	0.75	0.86
18	B_2u	3235	3235	0.66	0.00	0.00	0.00
19	B_2u	1447	1447	0.52	0.00	0.00	0.00
20	B_2u	1356	1356	0.48	0.00	0.00	0.00
21	B_2u	1107	1107	14.31	0.00	0.00	0.00
22	B_2u	347	347	4.69	0.00	0.00	0.00
23	B_3g	3224	3224	0.00	127.20	0.75	0.86
24	B_3g	1658	1658	0.00	7.68	0.75	0.86
25	B_3g	1302	1302	0.00	1.61	0.75	0.86
26	B_3g	647	647	0.00	7.59	0.75	0.86
27	B_3g	445	445	0.00	0.13	0.75	0.86
28	B_3u	847	847	86.52	0.00	0.00	0.00
29	B_3u	517	517	16.31	0.00	0.00	0.00
30	B_3u	161	161	1.63	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.214	0.697
C4	-1.214	0.697
C5	-1.214	-0.697
C6	1.214	-0.697
F7	0.000	2.719
F8	0.000	-2.719
H9	2.138	1.261
H10	-2.138	1.261
H11	-2.138	-1.261
H12	2.138	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7390	1.3880	1.3880	2.3968	2.3968	1.3493	4.0883	2.1405	2.1405	3.3892	3.3892
C2	2.7390		2.3968	2.3968	1.3880	1.3880	4.0883	1.3493	3.3892	3.3892	2.1405	2.1405
C3	1.3880	2.3968		2.4284	2.8000	1.3940	2.3584	3.6252	1.0819	3.3989	3.8816	2.1645
C4	1.3880	2.3968	2.4284		1.3940	2.8000	2.3584	3.6252	3.3989	1.0819	2.1645	3.8816
C5	2.3968	1.3880	2.8000	1.3940		2.4284	3.6252	2.3584	3.8816	2.1645	1.0819	3.3989
C6	2.3968	1.3880	1.3940	2.8000	2.4284		3.6252	2.3584	2.1645	3.8816	3.3989	1.0819
F7	1.3493	4.0883	2.3584	2.3584	3.6252	3.6252		5.4376	2.5877	2.5877	4.5172	4.5172
F8	4.0883	1.3493	3.6252	3.6252	2.3584	2.3584	5.4376		4.5172	4.5172	2.5877	2.5877
H9	2.1405	3.3892	1.0819	3.3989	3.8816	2.1645	2.5877	4.5172		4.2754	4.9634	2.5212
H10	2.1405	3.3892	3.3989	1.0819	2.1645	3.8816	2.5877	4.5172	4.2754		2.5212	4.9634
H11	3.3892	2.1405	3.8816	2.1645	1.0819	3.3989	4.5172	2.5877	4.9634	2.5212		4.2754
H12	3.3892	2.1405	2.1645	3.8816	3.3989	1.0819	4.5172	2.5877	2.5212	4.9634	4.2754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.980	C1	C3	H9	119.625
C1	C4	C5	118.980	C1	C4	H10	119.625
C2	C5	C4	118.980	C2	C5	H11	119.625
C2	C6	C3	118.980	C2	C6	H12	119.625
C3	C1	C4	122.040	C3	C1	F7	118.980
C3	C6	H12	121.395	C4	C1	F7	118.980
C4	C5	H11	121.395	C5	C2	C6	122.040
C5	C2	F8	118.980	C5	C4	H10	121.395
C6	C2	F8	118.980	C6	C3	H9	121.395

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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=FULLultrafine/6-311G**

States and conformations

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