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	hartrees
Energy at 0K	-429.036734
Energy at 298.15K
HF Energy	-428.263631
Nuclear repulsion energy	334.716269

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	3244	3082	0.00	245.35	0.15	0.27
2	A_g	1637	1555	0.00	5.90	0.75	0.85
3	A_g	1249	1187	0.00	12.47	0.18	0.30
4	A_g	1198	1138	0.00	10.54	0.63	0.77
5	A_g	850	807	0.00	30.66	0.11	0.21
6	A_g	449	427	0.00	6.04	0.43	0.60
7	A_u	857	814	0.00	0.00	0.00	0.00
8	A_u	417	397	0.00	0.00	0.49	0.66
9	B_1g	783	744	0.00	5.14	0.75	0.86
10	B_1u	3227	3066	2.76	0.00	0.69	0.82
11	B_1u	1542	1465	148.56	0.00	0.50	0.67
12	B_1u	1225	1164	106.07	0.00	0.48	0.65
13	B_1u	1043	991	3.03	0.00	0.50	0.67
14	B_1u	721	685	44.75	0.00	0.00	0.00
15	B_2g	826	784	0.00	1.99	0.75	0.86
16	B_2g	458	435	0.00	1.16	0.75	0.86
17	B_2g	354	336	0.00	2.62	0.75	0.86
18	B_2u	3242	3080	0.92	0.00	0.66	0.80
19	B_2u	1439	1367	0.06	0.00	0.49	0.66
20	B_2u	1376	1308	0.07	0.00	0.49	0.66
21	B_2u	1131	1074	11.39	0.00	0.49	0.66
22	B_2u	326	310	7.98	0.00	0.50	0.67
23	B_3g	3228	3067	0.00	108.95	0.75	0.86
24	B_3g	1643	1561	0.00	8.48	0.75	0.86
25	B_3g	1333	1267	0.00	1.55	0.75	0.86
26	B_3g	651	619	0.00	7.45	0.75	0.86
27	B_3g	428	407	0.00	0.59	0.75	0.86
28	B_3u	781	742	121.03	0.00	0.00	0.00
29	B_3u	473	450	6.65	0.00	0.00	0.00
30	B_3u	154	146	3.90	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.233	0.706
C4	-1.233	0.706
C5	-1.233	-0.706
C6	1.233	-0.706
F7	0.000	2.789
F8	0.000	-2.789
H9	2.162	1.273
H10	-2.162	1.273
H11	-2.162	-1.273
H12	2.162	-1.273

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7504	1.4031	1.4031	2.4190	2.4190	1.4134	4.1638	2.1640	2.1640	3.4183	3.4183
C2	2.7504		2.4190	2.4190	1.4031	1.4031	4.1638	1.4134	3.4183	3.4183	2.1640	2.1640
C3	1.4031	2.4190		2.4663	2.8418	1.4117	2.4205	3.7057	1.0879	3.4417	3.9293	2.1857
C4	1.4031	2.4190	2.4663		1.4117	2.8418	2.4205	3.7057	3.4417	1.0879	2.1857	3.9293
C5	2.4190	1.4031	2.8418	1.4117		2.4663	3.7057	2.4205	3.9293	2.1857	1.0879	3.4417
C6	2.4190	1.4031	1.4117	2.8418	2.4663		3.7057	2.4205	2.1857	3.9293	3.4417	1.0879
F7	1.4134	4.1638	2.4205	2.4205	3.7057	3.7057		5.5773	2.6400	2.6400	4.6009	4.6009
F8	4.1638	1.4134	3.7057	3.7057	2.4205	2.4205	5.5773		4.6009	4.6009	2.6400	2.6400
H9	2.1640	3.4183	1.0879	3.4417	3.9293	2.1857	2.6400	4.6009		4.3231	5.0170	2.5457
H10	2.1640	3.4183	3.4417	1.0879	2.1857	3.9293	2.6400	4.6009	4.3231		2.5457	5.0170
H11	3.4183	2.1640	3.9293	2.1857	1.0879	3.4417	4.6009	2.6400	5.0170	2.5457		4.3231
H12	3.4183	2.1640	2.1857	3.9293	3.4417	1.0879	4.6009	2.6400	2.5457	5.0170	4.3231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.493	C1	C3	H9	120.092
C1	C4	C5	118.493	C1	C4	H10	120.092
C2	C5	C4	118.493	C2	C5	H11	120.092
C2	C6	C3	118.493	C2	C6	H12	120.092
C3	C1	C4	123.015	C3	C1	F7	118.493
C3	C6	H12	121.415	C4	C1	F7	118.493
C4	C5	H11	121.415	C5	C2	C6	123.015
C5	C2	F8	118.493	C5	C4	H10	121.415
C6	C2	F8	118.493	C6	C3	H9	121.415

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: MP2=FULL/6-31G

States and conformations

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