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	hartrees
Energy at 0K	-430.775433
Energy at 298.15K
HF Energy	-430.775433
Nuclear repulsion energy	338.523915

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	3137	3129	0.00	312.02	0.15	0.26
2	A_g	1576	1572	0.00	6.51	0.72	0.84
3	A_g	1203	1200	0.00	22.37	0.06	0.12
4	A_g	1135	1132	0.00	8.43	0.50	0.66
5	A_g	836	833	0.00	36.38	0.07	0.13
6	A_g	444	443	0.00	6.38	0.41	0.58
7	A_u	882	880	0.00	0.00	0.00	0.00
8	A_u	410	409	0.00	0.00	0.00	0.00
9	B_1g	767	765	0.00	0.11	0.75	0.86
10	B_1u	3124	3116	5.18	0.00	0.00	0.00
11	B_1u	1483	1479	204.34	0.00	0.00	0.00
12	B_1u	1168	1165	212.23	0.00	0.00	0.00
13	B_1u	1001	998	1.10	0.00	0.00	0.00
14	B_1u	716	714	73.73	0.00	0.00	0.00
15	B_2g	834	832	0.00	0.31	0.75	0.86
16	B_2g	547	546	0.00	1.91	0.75	0.86
17	B_2g	332	331	0.00	1.99	0.75	0.86
18	B_2u	3136	3128	0.90	0.00	0.00	0.00
19	B_2u	1397	1394	0.79	0.00	0.00	0.00
20	B_2u	1305	1302	0.06	0.00	0.00	0.00
21	B_2u	1085	1082	12.61	0.00	0.00	0.00
22	B_2u	336	336	4.37	0.00	0.00	0.00
23	B_3g	3126	3118	0.00	127.30	0.75	0.86
24	B_3g	1584	1580	0.00	8.17	0.75	0.86
25	B_3g	1275	1272	0.00	1.48	0.75	0.86
26	B_3g	632	630	0.00	7.92	0.75	0.86
27	B_3g	437	436	0.00	0.18	0.75	0.86
28	B_3u	802	800	77.17	0.00	0.00	0.00
29	B_3u	491	490	16.73	0.00	0.00	0.00
30	B_3u	151	150	1.71	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.223	0.701
C4	-1.223	0.701
C5	-1.223	-0.701
C6	1.223	-0.701
F7	0.000	2.745
F8	0.000	-2.745
H9	2.153	1.265
H10	-2.153	1.265
H11	-2.153	-1.265
H12	2.153	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7456	1.3951	1.3951	2.4072	2.4072	1.3724	4.1181	2.1553	2.1553	3.4048	3.4048
C2	2.7456		2.4072	2.4072	1.3951	1.3951	4.1181	1.3724	3.4048	3.4048	2.1553	2.1553
C3	1.3951	2.4072		2.4451	2.8184	1.4016	2.3821	3.6565	1.0879	3.4221	3.9060	2.1749
C4	1.3951	2.4072	2.4451		1.4016	2.8184	2.3821	3.6565	3.4221	1.0879	2.1749	3.9060
C5	2.4072	1.3951	2.8184	1.4016		2.4451	3.6565	2.3821	3.9060	2.1749	1.0879	3.4221
C6	2.4072	1.3951	1.4016	2.8184	2.4451		3.6565	2.3821	2.1749	3.9060	3.4221	1.0879
F7	1.3724	4.1181	2.3821	2.3821	3.6565	3.6565		5.4905	2.6123	2.6123	4.5517	4.5517
F8	4.1181	1.3724	3.6565	3.6565	2.3821	2.3821	5.4905		4.5517	4.5517	2.6123	2.6123
H9	2.1553	3.4048	1.0879	3.4221	3.9060	2.1749	2.6123	4.5517		4.3053	4.9938	2.5304
H10	2.1553	3.4048	3.4221	1.0879	2.1749	3.9060	2.6123	4.5517	4.3053		2.5304	4.9938
H11	3.4048	2.1553	3.9060	2.1749	1.0879	3.4221	4.5517	2.6123	4.9938	2.5304		4.3053
H12	3.4048	2.1553	2.1749	3.9060	3.4221	1.0879	4.5517	2.6123	2.5304	4.9938	4.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.796	C1	C3	H9	119.952
C1	C4	C5	118.796	C1	C4	H10	119.952
C2	C5	C4	118.796	C2	C5	H11	119.952
C2	C6	C3	118.796	C2	C6	H12	119.952
C3	C1	C4	122.408	C3	C1	F7	118.796
C3	C6	H12	121.252	C4	C1	F7	118.796
C4	C5	H11	121.252	C5	C2	C6	122.408
C5	C2	F8	118.796	C5	C4	H10	121.252
C6	C2	F8	118.796	C6	C3	H9	121.252

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

using model chemistry: BLYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.218
2	C	0.218
3	C	-0.149
4	C	-0.149
5	C	-0.149
6	C	-0.149
7	F	-0.184
8	F	-0.184
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132

<r²>	259.558
(<r²>)^1/2	16.111

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

using model chemistry: BLYP/TZVP

States and conformations

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