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	hartrees
Energy at 0K	-430.559268
Energy at 298.15K
HF Energy	-430.559268
Nuclear repulsion energy	341.384358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3105	0.00
2	A_g	1686	1616	0.00
3	A_g	1318	1263	0.00
4	A_g	1161	1113	0.00
5	A_g	880	843	0.00
6	A_g	455	436	0.00
7	A_u	950	911	0.00
8	A_u	433	415	0.00
9	B_1g	811	777	0.00
10	B_1u	3226	3092	5.89
11	B_1u	1564	1499	260.61
12	B_1u	1260	1208	149.37
13	B_1u	1026	984	2.43
14	B_1u	753	722	49.31
15	B_2g	926	888	0.00
16	B_2g	690	662	0.00
17	B_2g	382	366	0.00
18	B_2u	3239	3105	1.06
19	B_2u	1459	1398	0.80
20	B_2u	1371	1314	0.47
21	B_2u	1109	1062	13.22
22	B_2u	349	334	3.79
23	B_3g	3228	3094	0.00
24	B_3g	1673	1603	0.00
25	B_3g	1296	1242	0.00
26	B_3g	645	618	0.00
27	B_3g	445	427	0.00
28	B_3u	843	807	82.22
29	B_3u	518	496	10.44
30	B_3u	162	155	1.37

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.215	0.696
C4	-1.215	0.696
C5	-1.215	-0.696
C6	1.215	-0.696
F7	0.000	2.715
F8	0.000	-2.715
H9	2.141	1.260
H10	-2.141	1.260
H11	-2.141	-1.260
H12	2.141	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7410	1.3891	1.3891	2.3974	2.3974	1.3450	4.0860	2.1439	2.1439	3.3920	3.3920
C2	2.7410		2.3974	2.3974	1.3891	1.3891	4.0860	1.3450	3.3920	3.3920	2.1439	2.1439
C3	1.3891	2.3974		2.4292	2.8002	1.3929	2.3562	3.6216	1.0846	3.4027	3.8845	2.1650
C4	1.3891	2.3974	2.4292		1.3929	2.8002	2.3562	3.6216	3.4027	1.0846	2.1650	3.8845
C5	2.3974	1.3891	2.8002	1.3929		2.4292	3.6216	2.3562	3.8845	2.1650	1.0846	3.4027
C6	2.3974	1.3891	1.3929	2.8002	2.4292		3.6216	2.3562	2.1650	3.8845	3.4027	1.0846
F7	1.3450	4.0860	2.3562	2.3562	3.6216	3.6216		5.4309	2.5887	2.5887	4.5156	4.5156
F8	4.0860	1.3450	3.6216	3.6216	2.3562	2.3562	5.4309		4.5156	4.5156	2.5887	2.5887
H9	2.1439	3.3920	1.0846	3.4027	3.8845	2.1650	2.5887	4.5156		4.2822	4.9690	2.5207
H10	2.1439	3.3920	3.4027	1.0846	2.1650	3.8845	2.5887	4.5156	4.2822		2.5207	4.9690
H11	3.3920	2.1439	3.8845	2.1650	1.0846	3.4027	4.5156	2.5887	4.9690	2.5207		4.2822
H12	3.3920	2.1439	2.1650	3.8845	3.4027	1.0846	4.5156	2.5887	2.5207	4.9690	4.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.029	C1	C3	H9	119.644
C1	C4	C5	119.029	C1	C4	H10	119.644
C2	C5	C4	119.029	C2	C5	H11	119.644
C2	C6	C3	119.029	C2	C6	H12	119.644
C3	C1	C4	121.942	C3	C1	F7	119.029
C3	C6	H12	121.327	C4	C1	F7	119.029
C4	C5	H11	121.327	C5	C2	C6	121.942
C5	C2	F8	119.029	C5	C4	H10	121.327
C6	C2	F8	119.029	C6	C3	H9	121.327

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

using model chemistry: B3PW91/6-31G**

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	0.358
2	C	0.358
3	C	-0.179
4	C	-0.179
5	C	-0.179
6	C	-0.179
7	F	-0.296
8	F	-0.296
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	254.192
(<r²>)^1/2	15.943

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

using model chemistry: B3PW91/6-31G**

States and conformations

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