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	hartrees
Energy at 0K	-430.361091
Energy at 298.15K
HF Energy	-429.974915
Nuclear repulsion energy	340.342367

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	3263	3263	0.00	296.36	0.15	0.26
2	A_g	1665	1665	0.00	5.38	0.75	0.86
3	A_g	1271	1271	0.00	30.91	0.06	0.12
4	A_g	1173	1173	0.00	8.02	0.56	0.71
5	A_g	867	867	0.00	39.14	0.05	0.10
6	A_g	454	454	0.00	6.08	0.37	0.55
7	A_u	943	943	0.00	0.00	0.00	0.00
8	A_u	427	427	0.00	0.00	0.00	0.00
9	B_1g	810	810	0.00	0.33	0.75	0.86
10	B_1u	3249	3249	3.60	0.00	0.00	0.00
11	B_1u	1552	1552	241.85	0.00	0.00	0.00
12	B_1u	1227	1227	210.29	0.00	0.00	0.00
13	B_1u	1034	1034	4.74	0.00	0.00	0.00
14	B_1u	742	742	66.72	0.00	0.00	0.00
15	B_2g	906	906	0.00	0.02	0.75	0.86
16	B_2g	632	632	0.00	1.40	0.75	0.86
17	B_2g	369	369	0.00	3.25	0.75	0.86
18	B_2u	3262	3262	0.16	0.00	0.00	0.00
19	B_2u	1454	1454	0.61	0.00	0.00	0.00
20	B_2u	1375	1375	0.01	0.00	0.00	0.00
21	B_2u	1116	1116	11.54	0.00	0.00	0.00
22	B_2u	345	345	5.28	0.00	0.00	0.00
23	B_3g	3251	3251	0.00	121.61	0.75	0.86
24	B_3g	1671	1671	0.00	10.04	0.75	0.86
25	B_3g	1316	1316	0.00	1.06	0.75	0.86
26	B_3g	646	646	0.00	6.82	0.75	0.86
27	B_3g	444	444	0.00	0.09	0.75	0.86
28	B_3u	842	842	91.28	0.00	0.00	0.00
29	B_3u	509	509	17.18	0.00	0.00	0.00
30	B_3u	158	158	2.01	0.00	0.00	0.00

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	2.726
F8	0.000	-2.726
H9	2.142	1.262
H10	-2.142	1.262
H11	-2.142	-1.262
H12	2.142	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7301	1.3893	1.3893	2.3967	2.3967	1.3612	4.0913	2.1447	2.1447	3.3901	3.3901
C2	2.7301		2.3967	2.3967	1.3893	1.3893	4.0913	1.3612	3.3901	3.3901	2.1447	2.1447
C3	1.3893	2.3967		2.4379	2.8098	1.3971	2.3659	3.6352	1.0818	3.4082	3.8914	2.1674
C4	1.3893	2.3967	2.4379		1.3971	2.8098	2.3659	3.6352	3.4082	1.0818	2.1674	3.8914
C5	2.3967	1.3893	2.8098	1.3971		2.4379	3.6352	2.3659	3.8914	2.1674	1.0818	3.4082
C6	2.3967	1.3893	1.3971	2.8098	2.4379		3.6352	2.3659	2.1674	3.8914	3.4082	1.0818
F7	1.3612	4.0913	2.3659	2.3659	3.6352	3.6352		5.4524	2.5946	2.5946	4.5275	4.5275
F8	4.0913	1.3612	3.6352	3.6352	2.3659	2.3659	5.4524		4.5275	4.5275	2.5946	2.5946
H9	2.1447	3.3901	1.0818	3.4082	3.8914	2.1674	2.5946	4.5275		4.2845	4.9730	2.5247
H10	2.1447	3.3901	3.4082	1.0818	2.1674	3.8914	2.5946	4.5275	4.2845		2.5247	4.9730
H11	3.3901	2.1447	3.8914	2.1674	1.0818	3.4082	4.5275	2.5946	4.9730	2.5247		4.2845
H12	3.3901	2.1447	2.1674	3.8914	3.4082	1.0818	4.5275	2.5946	2.5247	4.9730	4.2845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.670	C1	C3	H9	119.920
C1	C4	C5	118.670	C1	C4	H10	119.920
C2	C5	C4	118.670	C2	C5	H11	119.920
C2	C6	C3	118.670	C2	C6	H12	119.920
C3	C1	C4	122.660	C3	C1	F7	118.670
C3	C6	H12	121.410	C4	C1	F7	118.670
C4	C5	H11	121.410	C5	C2	C6	122.660
C5	C2	F8	118.670	C5	C4	H10	121.410
C6	C2	F8	118.670	C6	C3	H9	121.410

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

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

States and conformations

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