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	hartrees
Energy at 0K	-430.712197
Energy at 298.15K
HF Energy	-430.712197
Nuclear repulsion energy	342.558760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3093	0.00
2	A_g	1666	1602	0.00
3	A_g	1293	1243	0.00
4	A_g	1158	1114	0.00
5	A_g	874	841	0.00
6	A_g	457	439	0.00
7	A_u	969	932	0.00
8	A_u	437	420	0.00
9	B_1g	816	785	0.00
10	B_1u	3202	3079	4.79
11	B_1u	1549	1490	259.94
12	B_1u	1240	1193	178.10
13	B_1u	1028	989	1.65
14	B_1u	754	725	59.48
15	B_2g	952	915	0.00
16	B_2g	722	694	0.00
17	B_2g	381	367	0.00
18	B_2u	3216	3093	0.34
19	B_2u	1451	1396	0.56
20	B_2u	1352	1300	0.12
21	B_2u	1106	1063	12.84
22	B_2u	350	337	3.85
23	B_3g	3204	3081	0.00
24	B_3g	1664	1600	0.00
25	B_3g	1299	1249	0.00
26	B_3g	646	621	0.00
27	B_3g	448	431	0.00
28	B_3u	860	827	78.78
29	B_3u	521	501	18.39
30	B_3u	160	154	1.41

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.707
F8	0.000	-2.707
H9	2.134	1.255
H10	-2.134	1.255
H11	-2.134	-1.255
H12	2.134	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7281	1.3827	1.3827	2.3871	2.3871	1.3433	4.0714	2.1368	2.1368	3.3788	3.3788
C2	2.7281		2.3871	2.3871	1.3827	1.3827	4.0714	1.3433	3.3788	3.3788	2.1368	2.1368
C3	1.3827	2.3871		2.4190	2.7888	1.3878	2.3488	3.6099	1.0817	3.3904	3.8703	2.1575
C4	1.3827	2.3871	2.4190		1.3878	2.7888	2.3488	3.6099	3.3904	1.0817	2.1575	3.8703
C5	2.3871	1.3827	2.7888	1.3878		2.4190	3.6099	2.3488	3.8703	2.1575	1.0817	3.3904
C6	2.3871	1.3827	1.3878	2.7888	2.4190		3.6099	2.3488	2.1575	3.8703	3.3904	1.0817
F7	1.3433	4.0714	2.3488	2.3488	3.6099	3.6099		5.4148	2.5811	2.5811	4.5009	4.5009
F8	4.0714	1.3433	3.6099	3.6099	2.3488	2.3488	5.4148		4.5009	4.5009	2.5811	2.5811
H9	2.1368	3.3788	1.0817	3.3904	3.8703	2.1575	2.5811	4.5009		4.2681	4.9519	2.5110
H10	2.1368	3.3788	3.3904	1.0817	2.1575	3.8703	2.5811	4.5009	4.2681		2.5110	4.9519
H11	3.3788	2.1368	3.8703	2.1575	1.0817	3.3904	4.5009	2.5811	4.9519	2.5110		4.2681
H12	3.3788	2.1368	2.1575	3.8703	3.3904	1.0817	4.5009	2.5811	2.5110	4.9519	4.2681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.990	C1	C3	H9	119.735
C1	C4	C5	118.990	C1	C4	H10	119.735
C2	C5	C4	118.990	C2	C5	H11	119.735
C2	C6	C3	118.990	C2	C6	H12	119.735
C3	C1	C4	122.021	C3	C1	F7	118.990
C3	C6	H12	121.276	C4	C1	F7	118.990
C4	C5	H11	121.276	C5	C2	C6	122.021
C5	C2	F8	118.990	C5	C4	H10	121.276
C6	C2	F8	118.990	C6	C3	H9	121.276

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

using model chemistry: B3PW91/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.282
2	C	0.282
3	C	-0.183
4	C	-0.183
5	C	-0.183
6	C	-0.183
7	F	-0.172
8	F	-0.172
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	253.222
(<r²>)^1/2	15.913

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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