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	hartrees
Energy at 0K	-430.768588
Energy at 298.15K	-430.773210
Nuclear repulsion energy	345.029160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3120	3.02
2	A₁	3115	3106	10.74
3	A₁	1581	1576	14.70
4	A₁	1487	1482	155.64
5	A₁	1309	1305	0.05
6	A₁	1243	1240	142.77
7	A₁	1152	1149	2.14
8	A₁	1017	1014	6.69
9	A₁	748	746	30.43
10	A₁	567	566	5.21
11	A₁	278	277	0.17
12	A₂	942	939	0.00
13	A₂	829	827	0.00
14	A₂	682	680	0.00
15	A₂	551	549	0.00
16	A₂	181	181	0.00
17	B₁	913	911	5.02
18	B₁	741	739	71.51
19	B₁	449	448	3.21
20	B₁	283	282	0.02
21	B₂	3124	3114	5.96
22	B₂	3104	3095	1.20
23	B₂	1575	1571	6.70
24	B₂	1447	1443	8.84
25	B₂	1252	1248	2.39
26	B₂	1176	1172	32.54
27	B₂	1093	1090	23.07
28	B₂	838	836	20.31
29	B₂	534	532	3.45
30	B₂	429	428	0.03

Atom	y (Å)	z (Å)
C1	0.700	-0.538
C2	-0.700	-0.538
C3	-1.403	0.666
C4	-0.700	1.875
C5	0.700	1.875
C6	1.403	0.666
F7	1.365	-1.719
F8	-1.365	-1.719
H9	-2.490	0.637
H10	-1.248	2.815
H11	1.248	2.815
H12	2.490	0.637

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4006	2.4234	2.7899	2.4130	1.3943	1.3552	2.3794	3.3997	3.8777	3.3972	2.1409
C2	1.4006		1.3943	2.4130	2.7899	2.4234	2.3794	1.3552	2.1409	3.3972	3.8777	3.3997
C3	2.4234	1.3943		1.3978	2.4251	2.8051	3.6540	2.3856	1.0876	2.1537	3.4117	3.8925
C4	2.7899	2.4130	1.3978		1.4000	2.4251	4.1450	3.6549	2.1761	1.0878	2.1627	3.4215
C5	2.4130	2.7899	2.4251	1.4000		1.3978	3.6549	4.1450	3.4215	2.1627	1.0878	2.1761
C6	1.3943	2.4234	2.8051	2.4251	1.3978		2.3856	3.6540	3.8925	3.4117	2.1537	1.0876
F7	1.3552	2.3794	3.6540	4.1450	3.6549	2.3856		2.7309	4.5181	5.2328	4.5350	2.6106
F8	2.3794	1.3552	2.3856	3.6549	4.1450	3.6540	2.7309		2.6106	4.5350	5.2328	4.5181
H9	3.3997	2.1409	1.0876	2.1761	3.4215	3.8925	4.5181	2.6106		2.5067	4.3257	4.9796
H10	3.8777	3.3972	2.1537	1.0878	2.1627	3.4117	5.2328	4.5350	2.5067		2.4959	4.3257
H11	3.3972	3.8777	3.4117	2.1627	1.0878	2.1537	4.5350	5.2328	4.3257	2.4959		2.5067
H12	2.1409	3.3997	3.8925	3.4215	2.1761	1.0876	2.6106	4.5181	4.9796	4.3257	2.5067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.241	C1	C2	F8	119.393
C1	C6	C5	119.585	C1	C6	H12	118.698
C2	C1	C6	120.241	C2	C1	F7	119.393
C2	C3	C4	119.585	C2	C3	H9	118.698
C3	C2	F8	120.366	C3	C4	C5	120.173
C3	C4	H10	119.578	C4	C3	H9	121.717
C4	C5	C6	120.173	C4	C5	H11	120.249
C5	C4	H10	120.249	C5	C6	H12	121.717
C6	C1	F7	120.366	C6	C5	H11	119.578

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: BLYP/cc-pVTZ

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	0.194
2	C	0.194
3	C	-0.157
4	C	-0.090
5	C	-0.090
6	C	-0.157
7	F	-0.154
8	F	-0.154
9	H	0.108
10	H	0.098
11	H	0.098
12	H	0.108

<r²>	232.966
(<r²>)^1/2	15.263

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)