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	hartrees
Energy at 0K	-429.656034
Energy at 298.15K
HF Energy	-428.450738
Nuclear repulsion energy	338.084575

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	3250	3117	0.00	299.57	0.12	0.22
2	A_g	1639	1572	0.00	4.40	0.74	0.85
3	A_g	1259	1208	0.00	33.85	0.07	0.13
4	A_g	1147	1100	0.00	8.78	0.57	0.72
5	A_g	849	815	0.00	40.97	0.05	0.10
6	A_g	445	427	0.00	5.63	0.32	0.49
7	A_u	922	884	0.00	0.00	0.00	0.00
8	A_u	423	406	0.00	0.00	0.74	0.85
9	B_1g	800	767	0.00	0.65	0.75	0.86
10	B_1u	3234	3102	2.27	0.00	0.45	0.62
11	B_1u	1513	1451	242.39	0.00	0.49	0.66
12	B_1u	1197	1148	173.48	0.00	0.51	0.68
13	B_1u	1010	969	7.92	0.00	0.49	0.66
14	B_1u	735	705	62.83	0.00	0.49	0.66
15	B_2g	886	850	0.00	0.02	0.75	0.86
16	B_2g	642	615	0.00	1.27	0.75	0.86
17	B_2g	367	352	0.00	2.77	0.75	0.86
18	B_2u	3250	3116	0.00	0.00	0.20	0.34
19	B_2u	1482	1421	0.30	0.00	0.53	0.69
20	B_2u	1419	1361	0.61	0.00	0.46	0.63
21	B_2u	1091	1047	10.48	0.00	0.46	0.63
22	B_2u	344	330	4.79	0.00	0.47	0.64
23	B_3g	3237	3104	0.00	113.37	0.75	0.86
24	B_3g	1656	1588	0.00	6.76	0.75	0.86
25	B_3g	1270	1218	0.00	1.48	0.75	0.86
26	B_3g	629	604	0.00	5.51	0.75	0.86
27	B_3g	437	419	0.00	0.03	0.75	0.86
28	B_3u	835	801	79.30	0.00	0.00	0.00
29	B_3u	500	480	18.21	0.00	0.00	0.00
30	B_3u	156	150	1.79	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.227	0.704
C4	-1.227	0.704
C5	-1.227	-0.704
C6	1.227	-0.704
F7	0.000	2.743
F8	0.000	-2.743
H9	2.160	1.272
H10	-2.160	1.272
H11	-2.160	-1.272
H12	2.160	-1.272

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7495	1.3989	1.3989	2.4138	2.4138	1.3678	4.1173	2.1629	2.1629	3.4162	3.4162
C2	2.7495		2.4138	2.4138	1.3989	1.3989	4.1173	1.3678	3.4162	3.4162	2.1629	2.1629
C3	1.3989	2.4138		2.4549	2.8298	1.4074	2.3798	3.6583	1.0922	3.4352	3.9217	2.1845
C4	1.3989	2.4138	2.4549		1.4074	2.8298	2.3798	3.6583	3.4352	1.0922	2.1845	3.9217
C5	2.4138	1.3989	2.8298	1.4074		2.4549	3.6583	2.3798	3.9217	2.1845	1.0922	3.4352
C6	2.4138	1.3989	1.4074	2.8298	2.4549		3.6583	2.3798	2.1845	3.9217	3.4352	1.0922
F7	1.3678	4.1173	2.3798	2.3798	3.6583	3.6583		5.4851	2.6137	2.6137	4.5586	4.5586
F8	4.1173	1.3678	3.6583	3.6583	2.3798	2.3798	5.4851		4.5586	4.5586	2.6137	2.6137
H9	2.1629	3.4162	1.0922	3.4352	3.9217	2.1845	2.6137	4.5586		4.3210	5.0138	2.5431
H10	2.1629	3.4162	3.4352	1.0922	2.1845	3.9217	2.6137	4.5586	4.3210		2.5431	5.0138
H11	3.4162	2.1629	3.9217	2.1845	1.0922	3.4352	4.5586	2.6137	5.0138	2.5431		4.3210
H12	3.4162	2.1629	2.1845	3.9217	3.4352	1.0922	4.5586	2.6137	2.5431	5.0138	4.3210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.664	C1	C3	H9	120.012
C1	C4	C5	118.664	C1	C4	H10	120.012
C2	C5	C4	118.664	C2	C5	H11	120.012
C2	C6	C3	118.664	C2	C6	H12	120.012
C3	C1	C4	122.672	C3	C1	F7	118.664
C3	C6	H12	121.324	C4	C1	F7	118.664
C4	C5	H11	121.324	C5	C2	C6	122.672
C5	C2	F8	118.664	C5	C4	H10	121.324
C6	C2	F8	118.664	C6	C3	H9	121.324

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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