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	hartrees
Energy at 0K	-430.427274
Energy at 298.15K
HF Energy	-429.974688
Nuclear repulsion energy	342.361606

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	3247	3247	0.00	257.24	0.16	0.27
2	A_g	1665	1665	0.00	5.92	0.68	0.81
3	A_g	1314	1314	0.00	14.68	0.15	0.26
4	A_g	1164	1164	0.00	8.78	0.69	0.82
5	A_g	872	872	0.00	32.99	0.08	0.15
6	A_g	454	454	0.00	4.31	0.42	0.59
7	A_u	948	948	0.00	0.00	0.00	0.00
8	A_u	437	437	0.00	0.00	0.00	0.00
9	B_1g	832	832	0.00	3.34	0.75	0.86
10	B_1u	3232	3232	5.02	0.00	0.00	0.00
11	B_1u	1554	1554	252.60	0.00	0.00	0.00
12	B_1u	1261	1261	146.84	0.00	0.00	0.00
13	B_1u	1024	1024	1.59	0.00	0.00	0.00
14	B_1u	757	757	45.68	0.00	0.00	0.00
15	B_2g	946	946	0.00	1.78	0.75	0.86
16	B_2g	719	719	0.00	0.10	0.75	0.86
17	B_2g	389	389	0.00	3.59	0.75	0.86
18	B_2u	3246	3246	0.69	0.00	0.00	0.00
19	B_2u	1445	1445	0.22	0.00	0.00	0.00
20	B_2u	1360	1360	0.91	0.00	0.00	0.00
21	B_2u	1106	1106	12.21	0.00	0.00	0.00
22	B_2u	350	350	3.75	0.00	0.00	0.00
23	B_3g	3234	3234	0.00	115.78	0.75	0.86
24	B_3g	1653	1653	0.00	6.03	0.75	0.86
25	B_3g	1287	1287	0.00	2.56	0.75	0.86
26	B_3g	646	646	0.00	6.66	0.75	0.86
27	B_3g	445	445	0.00	0.06	0.75	0.86
28	B_3u	861	861	65.58	0.00	0.00	0.00
29	B_3u	532	532	10.05	0.00	0.00	0.00
30	B_3u	164	164	1.30	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.211	0.696
C4	-1.211	0.696
C5	-1.211	-0.696
C6	1.211	-0.696
F7	0.000	2.707
F8	0.000	-2.707
H9	2.135	1.258
H10	-2.135	1.258
H11	-2.135	-1.258
H12	2.135	-1.258

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7408	1.3864	1.3864	2.3949	2.3949	1.3363	4.0771	2.1377	2.1377	3.3861	3.3861
C2	2.7408		2.3949	2.3949	1.3864	1.3864	4.0771	1.3363	3.3861	3.3861	2.1377	2.1377
C3	1.3864	2.3949		2.4223	2.7934	1.3912	2.3476	3.6114	1.0814	3.3928	3.8745	2.1610
C4	1.3864	2.3949	2.4223		1.3912	2.7934	2.3476	3.6114	3.3928	1.0814	2.1610	3.8745
C5	2.3949	1.3864	2.7934	1.3912		2.4223	3.6114	2.3476	3.8745	2.1610	1.0814	3.3928
C6	2.3949	1.3864	1.3912	2.7934	2.4223		3.6114	2.3476	2.1610	3.8745	3.3928	1.0814
F7	1.3363	4.0771	2.3476	2.3476	3.6114	3.6114		5.4134	2.5799	2.5799	4.5029	4.5029
F8	4.0771	1.3363	3.6114	3.6114	2.3476	2.3476	5.4134		4.5029	4.5029	2.5799	2.5799
H9	2.1377	3.3861	1.0814	3.3928	3.8745	2.1610	2.5799	4.5029		4.2695	4.9557	2.5161
H10	2.1377	3.3861	3.3928	1.0814	2.1610	3.8745	2.5799	4.5029	4.2695		2.5161	4.9557
H11	3.3861	2.1377	3.8745	2.1610	1.0814	3.3928	4.5029	2.5799	4.9557	2.5161		4.2695
H12	3.3861	2.1377	2.1610	3.8745	3.3928	1.0814	4.5029	2.5799	2.5161	4.9557	4.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.124	C1	C3	H9	119.538
C1	C4	C5	119.124	C1	C4	H10	119.538
C2	C5	C4	119.124	C2	C5	H11	119.538
C2	C6	C3	119.124	C2	C6	H12	119.538
C3	C1	C4	121.752	C3	C1	F7	119.124
C3	C6	H12	121.338	C4	C1	F7	119.124
C4	C5	H11	121.338	C5	C2	C6	121.752
C5	C2	F8	119.124	C5	C4	H10	121.338
C6	C2	F8	119.124	C6	C3	H9	121.338

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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