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	hartrees
Energy at 0K	-430.350231
Energy at 298.15K
HF Energy	-429.974848
Nuclear repulsion energy	340.232664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	3107	0.00
2	A_g	1664	1584	0.00
3	A_g	1271	1210	0.00
4	A_g	1172	1116	0.00
5	A_g	867	826	0.00
6	A_g	454	432	0.00
7	A_u	939	894	0.00
8	A_u	425	405	0.00
9	B_1g	807	768	0.00
10	B_1u	3249	3094	3.61
11	B_1u	1551	1478	241.69
12	B_1u	1226	1168	210.30
13	B_1u	1033	984	4.67
14	B_1u	742	707	66.78
15	B_2g	901	859	0.00
16	B_2g	625	595	0.00
17	B_2g	368	351	0.00
18	B_2u	3262	3107	0.16
19	B_2u	1453	1384	0.61
20	B_2u	1374	1309	0.01
21	B_2u	1116	1063	11.50
22	B_2u	345	328	5.30
23	B_3g	3251	3096	0.00
24	B_3g	1670	1591	0.00
25	B_3g	1315	1252	0.00
26	B_3g	646	615	0.00
27	B_3g	444	422	0.00
28	B_3u	838	798	91.28
29	B_3u	507	482	17.17
30	B_3u	158	150	2.01

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.727
F8	0.000	-2.727
H9	2.143	1.263
H10	-2.143	1.263
H11	-2.143	-1.263
H12	2.143	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7307	1.3897	1.3897	2.3974	2.3974	1.3617	4.0923	2.1454	2.1454	3.3911	3.3911
C2	2.7307		2.3974	2.3974	1.3897	1.3897	4.0923	1.3617	3.3911	3.3911	2.1454	2.1454
C3	1.3897	2.3974		2.4389	2.8109	1.3975	2.3666	3.6363	1.0821	3.4094	3.8927	2.1681
C4	1.3897	2.3974	2.4389		1.3975	2.8109	2.3666	3.6363	3.4094	1.0821	2.1681	3.8927
C5	2.3974	1.3897	2.8109	1.3975		2.4389	3.6363	2.3666	3.8927	2.1681	1.0821	3.4094
C6	2.3974	1.3897	1.3975	2.8109	2.4389		3.6363	2.3666	2.1681	3.8927	3.4094	1.0821
F7	1.3617	4.0923	2.3666	2.3666	3.6363	3.6363		5.4540	2.5954	2.5954	4.5289	4.5289
F8	4.0923	1.3617	3.6363	3.6363	2.3666	2.3666	5.4540		4.5289	4.5289	2.5954	2.5954
H9	2.1454	3.3911	1.0821	3.4094	3.8927	2.1681	2.5954	4.5289		4.2859	4.9747	2.5256
H10	2.1454	3.3911	3.4094	1.0821	2.1681	3.8927	2.5954	4.5289	4.2859		2.5256	4.9747
H11	3.3911	2.1454	3.8927	2.1681	1.0821	3.4094	4.5289	2.5954	4.9747	2.5256		4.2859
H12	3.3911	2.1454	2.1681	3.8927	3.4094	1.0821	4.5289	2.5954	2.5256	4.9747	4.2859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.662	C1	C3	H9	119.923
C1	C4	C5	118.662	C1	C4	H10	119.923
C2	C5	C4	118.662	C2	C5	H11	119.923
C2	C6	C3	118.662	C2	C6	H12	119.923
C3	C1	C4	122.677	C3	C1	F7	118.662
C3	C6	H12	121.415	C4	C1	F7	118.662
C4	C5	H11	121.415	C5	C2	C6	122.677
C5	C2	F8	118.662	C5	C4	H10	121.415
C6	C2	F8	118.662	C6	C3	H9	121.415

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

using model chemistry: B2PLYP/6-31+G**

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	-0.113
2	C	-0.113
3	C	0.076
4	C	0.076
5	C	0.076
6	C	0.076
7	F	-0.384
8	F	-0.384
9	H	0.172
10	H	0.172
11	H	0.172
12	H	0.172

<r²>	257.127
(<r²>)^1/2	16.035

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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