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	hartrees
Energy at 0K	-430.628078
Energy at 298.15K	-430.632573
HF Energy	-430.628078
Nuclear repulsion energy	341.223305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3128	0.15
2	A₁	3166	3121	0.84
3	A₁	3138	3093	6.23
4	A₁	1605	1582	66.56
5	A₁	1449	1429	12.26
6	A₁	1259	1241	73.08
7	A₁	1073	1058	5.35
8	A₁	1003	988	0.01
9	A₁	732	722	6.00
10	A₁	520	512	7.12
11	A₁	326	322	2.75
12	A₂	833	821	0.00
13	A₂	585	577	0.00
14	A₂	233	230	0.00
15	B₁	885	872	1.96
16	B₁	784	772	26.26
17	B₁	736	726	67.83
18	B₁	518	511	1.16
19	B₁	417	411	4.08
20	B₁	209	206	0.02
21	B₂	3162	3116	3.75
22	B₂	1601	1578	126.45
23	B₂	1485	1464	106.75
24	B₂	1343	1324	0.21
25	B₂	1267	1249	10.36
26	B₂	1164	1147	7.04
27	B₂	1111	1095	107.46
28	B₂	949	935	78.35
29	B₂	509	502	8.06
30	B₂	476	469	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.772
C2	1.216	1.086
C3	-1.216	1.086
C4	1.187	-0.305
C5	-1.187	-0.305
C6	0.000	-1.031
F7	2.359	-0.988
F8	-2.359	-0.988
H9	2.168	1.608
H10	-2.168	1.608
H11	0.000	2.859
H12	0.000	-2.116

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3965	1.3965	2.3924	2.3924	2.8037	3.6312	3.6312	2.1743	2.1743	1.0866	3.8882
C2	1.3965		2.4327	1.3915	2.7768	2.4421	2.3684	4.1336	1.0851	3.4243	2.1498	3.4254
C3	1.3965	2.4327		2.7768	1.3915	2.4421	4.1336	2.3684	3.4243	1.0851	2.1498	3.4254
C4	2.3924	1.3915	2.7768		2.3737	1.3916	1.3567	3.6110	2.1495	3.8617	3.3791	2.1653
C5	2.3924	2.7768	1.3915	2.3737		1.3916	3.6110	1.3567	3.8617	2.1495	3.3791	2.1653
C6	2.8037	2.4421	2.4421	1.3916	1.3916		2.3593	2.3593	3.4154	3.4154	3.8903	1.0845
F7	3.6312	2.3684	4.1336	1.3567	3.6110	2.3593		4.7178	2.6029	5.2184	4.5128	2.6145
F8	3.6312	4.1336	2.3684	3.6110	1.3567	2.3593	4.7178		5.2184	2.6029	4.5128	2.6145
H9	2.1743	1.0851	3.4243	2.1495	3.8617	3.4154	2.6029	5.2184		4.3361	2.5032	4.3087
H10	2.1743	3.4243	1.0851	3.8617	2.1495	3.4154	5.2184	2.6029	4.3361		2.5032	4.3087
H11	1.0866	2.1498	2.1498	3.3791	3.3791	3.8903	4.5128	4.5128	2.5032	2.5032		4.9748
H12	3.8882	3.4254	3.4254	2.1653	2.1653	1.0845	2.6145	2.6145	4.3087	4.3087	4.9748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.209	C1	C2	F7	148.267
C1	C3	C5	118.209	C1	C3	F8	148.267
C2	C1	C3	121.151	C2	C1	H9	25.079
C2	C4	C6	122.688	C2	C4	H10	61.530
C3	C1	H9	146.230	C3	C5	C6	122.688
C3	C5	H11	21.778	C4	C2	F7	30.058
C4	C6	C5	117.055	C4	C6	H12	121.473
C5	C3	F8	30.058	C5	C6	H12	121.473
C6	C4	H10	61.158	C6	C5	H11	100.910

All results from a given calculation for C₆H₄F₂ (metadifluorobenzene)

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	-0.039
2	C	-0.191
3	C	-0.191
4	C	0.277
5	C	0.277
6	C	-0.262
7	F	-0.169
8	F	-0.169
9	H	0.116
10	H	0.116
11	H	0.102
12	H	0.131

<r²>	248.067
(<r²>)^1/2	15.750

All results from a given calculation for C6H4F2 (metadifluorobenzene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₄F₂ (metadifluorobenzene)