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	hartrees
Energy at 0K	-429.842814
Energy at 298.15K
HF Energy	-428.498920
Nuclear repulsion energy	340.888880

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	3078	0.00	262.87	0.18	0.30
2	A_g	1677	1588	0.00	6.47	0.58	0.73
3	A_g	1302	1233	0.00	18.67	0.12	0.22
4	A_g	1174	1112	0.00	5.98	0.64	0.78
5	A_g	869	823	0.00	30.95	0.10	0.17
6	A_g	454	430	0.00	4.71	0.47	0.64
7	A_u	888	841	0.00	0.00	0.00	0.00
8	A_u	420	398	0.00	0.00	0.00	0.00
9	B_1g	799	757	0.00	0.66	0.75	0.86
10	B_1u	3236	3065	3.88	0.00	0.48	0.65
11	B_1u	1562	1479	268.42	0.00	0.49	0.66
12	B_1u	1247	1181	155.02	0.00	0.50	0.67
13	B_1u	1031	977	4.05	0.00	0.00	0.00
14	B_1u	753	713	53.81	0.00	0.51	0.67
15	B_2g	849	805	0.00	0.59	0.75	0.86
16	B_2g	589	558	0.00	1.42	0.75	0.86
17	B_2g	364	345	0.00	2.80	0.75	0.86
18	B_2u	3250	3078	0.37	0.00	0.18	0.31
19	B_2u	1475	1397	0.98	0.00	0.51	0.67
20	B_2u	1434	1358	0.12	0.00	0.51	0.67
21	B_2u	1115	1056	15.26	0.00	0.51	0.67
22	B_2u	348	329	4.89	0.00	0.00	0.00
23	B_3g	3239	3067	0.00	118.07	0.75	0.86
24	B_3g	1665	1577	0.00	5.16	0.75	0.86
25	B_3g	1307	1238	0.00	1.53	0.75	0.86
26	B_3g	644	610	0.00	7.49	0.75	0.86
27	B_3g	442	418	0.00	0.09	0.75	0.86
28	B_3u	834	790	102.98	0.00	0.00	0.00
29	B_3u	509	482	18.46	0.00	0.00	0.00
30	B_3u	159	151	1.41	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.216	0.698
C4	-1.216	0.698
C5	-1.216	-0.698
C6	1.216	-0.698
F7	0.000	2.720
F8	0.000	-2.720
H9	2.143	1.262
H10	-2.143	1.262
H11	-2.143	-1.262
H12	2.143	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7462	1.3907	1.3907	2.4019	2.4019	1.3467	4.0929	2.1458	2.1458	3.3966	3.3966
C2	2.7462		2.4019	2.4019	1.3907	1.3907	4.0929	1.3467	3.3966	3.3966	2.1458	2.1458
C3	1.3907	2.4019		2.4320	2.8044	1.3964	2.3591	3.6279	1.0850	3.4059	3.8891	2.1685
C4	1.3907	2.4019	2.4320		1.3964	2.8044	2.3591	3.6279	3.4059	1.0850	2.1685	3.8891
C5	2.4019	1.3907	2.8044	1.3964		2.4320	3.6279	2.3591	3.8891	2.1685	1.0850	3.4059
C6	2.4019	1.3907	1.3964	2.8044	2.4320		3.6279	2.3591	2.1685	3.8891	3.4059	1.0850
F7	1.3467	4.0929	2.3591	2.3591	3.6279	3.6279		5.4396	2.5916	2.5916	4.5220	4.5220
F8	4.0929	1.3467	3.6279	3.6279	2.3591	2.3591	5.4396		4.5220	4.5220	2.5916	2.5916
H9	2.1458	3.3966	1.0850	3.4059	3.8891	2.1685	2.5916	4.5220		4.2858	4.9740	2.5244
H10	2.1458	3.3966	3.4059	1.0850	2.1685	3.8891	2.5916	4.5220	4.2858		2.5244	4.9740
H11	3.3966	2.1458	3.8891	2.1685	1.0850	3.4059	4.5220	2.5916	4.9740	2.5244		4.2858
H12	3.3966	2.1458	2.1685	3.8891	3.4059	1.0850	4.5220	2.5916	2.5244	4.9740	4.2858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.030	C1	C3	H9	119.650
C1	C4	C5	119.030	C1	C4	H10	119.650
C2	C5	C4	119.030	C2	C5	H11	119.650
C2	C6	C3	119.030	C2	C6	H12	119.650
C3	C1	C4	121.940	C3	C1	F7	119.030
C3	C6	H12	121.320	C4	C1	F7	119.030
C4	C5	H11	121.320	C5	C2	C6	121.940
C5	C2	F8	119.030	C5	C4	H10	121.320
C6	C2	F8	119.030	C6	C3	H9	121.320

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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