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	hartrees
Energy at 0K	-429.772431
Energy at 298.15K
HF Energy	-428.434178
Nuclear repulsion energy	342.032113

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	3268	3087	0.00	240.18	0.15	0.27
2	A_g	1666	1573	0.00	6.27	0.65	0.78
3	A_g	1322	1248	0.00	14.13	0.15	0.26
4	A_g	1162	1098	0.00	8.47	0.67	0.81
5	A_g	870	821	0.00	32.21	0.08	0.15
6	A_g	450	425	0.00	4.07	0.43	0.60
7	A_u	934	882	0.00	0.00	0.00	0.00
8	A_u	429	405	0.00	0.00	0.00	0.00
9	B_1g	825	779	0.00	3.07	0.75	0.86
10	B_1u	3254	3073	1.98	0.00	0.65	0.79
11	B_1u	1554	1468	267.68	0.00	0.00	0.00
12	B_1u	1260	1190	132.03	0.00	0.49	0.00
13	B_1u	1020	963	2.95	0.00	0.51	0.68
14	B_1u	759	717	42.40	0.00	0.49	0.66
15	B_2g	920	869	0.00	1.75	0.75	0.86
16	B_2g	676	638	0.00	0.37	0.75	0.86
17	B_2g	386	365	0.00	3.39	0.75	0.86
18	B_2u	3268	3086	0.21	0.00	0.21	0.35
19	B_2u	1472	1390	1.12	0.00	0.50	0.67
20	B_2u	1428	1349	0.08	0.00	0.00	0.00
21	B_2u	1102	1041	12.43	0.00	0.49	0.66
22	B_2u	351	331	3.88	0.00	0.00	0.00
23	B_3g	3256	3075	0.00	107.35	0.75	0.86
24	B_3g	1655	1563	0.00	4.34	0.75	0.86
25	B_3g	1276	1205	0.00	2.56	0.75	0.86
26	B_3g	638	603	0.00	6.60	0.75	0.86
27	B_3g	441	416	0.00	0.02	0.75	0.86
28	B_3u	848	801	71.29	0.00	0.00	0.00
29	B_3u	525	496	10.00	0.00	0.00	0.00
30	B_3u	162	153	1.27	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
F7	0.000	2.708
F8	0.000	-2.708
H9	2.137	1.260
H10	-2.137	1.260
H11	-2.137	-1.260
H12	2.137	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7433	1.3882	1.3882	2.3977	2.3977	1.3367	4.0799	2.1401	2.1401	3.3903	3.3903
C2	2.7433		2.3977	2.3977	1.3882	1.3882	4.0799	1.3367	3.3903	3.3903	2.1401	2.1401
C3	1.3882	2.3977		2.4259	2.7975	1.3932	2.3491	3.6145	1.0825	3.3973	3.8798	2.1640
C4	1.3882	2.3977	2.4259		1.3932	2.7975	2.3491	3.6145	3.3973	1.0825	2.1640	3.8798
C5	2.3977	1.3882	2.7975	1.3932		2.4259	3.6145	2.3491	3.8798	2.1640	1.0825	3.3973
C6	2.3977	1.3882	1.3932	2.7975	2.4259		3.6145	2.3491	2.1640	3.8798	3.3973	1.0825
F7	1.3367	4.0799	2.3491	2.3491	3.6145	3.6145		5.4166	2.5817	2.5817	4.5073	4.5073
F8	4.0799	1.3367	3.6145	3.6145	2.3491	2.3491	5.4166		4.5073	4.5073	2.5817	2.5817
H9	2.1401	3.3903	1.0825	3.3973	3.8798	2.1640	2.5817	4.5073		4.2745	4.9621	2.5202
H10	2.1401	3.3903	3.3973	1.0825	2.1640	3.8798	2.5817	4.5073	4.2745		2.5202	4.9621
H11	3.3903	2.1401	3.8798	2.1640	1.0825	3.3973	4.5073	2.5817	4.9621	2.5202		4.2745
H12	3.3903	2.1401	2.1640	3.8798	3.3973	1.0825	4.5073	2.5817	2.5202	4.9621	4.2745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.097	C1	C3	H9	119.532
C1	C4	C5	119.097	C1	C4	H10	119.532
C2	C5	C4	119.097	C2	C5	H11	119.532
C2	C6	C3	119.097	C2	C6	H12	119.532
C3	C1	C4	121.805	C3	C1	F7	119.097
C3	C6	H12	121.371	C4	C1	F7	119.097
C4	C5	H11	121.371	C5	C2	C6	121.805
C5	C2	F8	119.097	C5	C4	H10	121.371
C6	C2	F8	119.097	C6	C3	H9	121.371

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

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