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	hartrees
Energy at 0K	-430.623546
Energy at 298.15K	-430.628156
Nuclear repulsion energy	343.331125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3137	2.83
2	A₁	3117	3122	12.07
3	A₁	1591	1593	17.53
4	A₁	1486	1489	160.77
5	A₁	1334	1336	0.60
6	A₁	1250	1252	118.82
7	A₁	1132	1134	1.49
8	A₁	1013	1015	5.32
9	A₁	748	749	30.14
10	A₁	562	563	4.53
11	A₁	273	273	0.17
12	A₂	950	952	0.00
13	A₂	834	836	0.00
14	A₂	691	692	0.00
15	A₂	552	553	0.00
16	A₂	183	183	0.00
17	B₁	915	917	4.45
18	B₁	744	745	52.52
19	B₁	454	455	2.20
20	B₁	289	289	0.00
21	B₂	3126	3131	7.48
22	B₂	3105	3110	1.17
23	B₂	1590	1593	6.61
24	B₂	1439	1441	7.63
25	B₂	1238	1240	5.74
26	B₂	1178	1179	31.00
27	B₂	1083	1084	20.09
28	B₂	829	830	17.71
29	B₂	529	530	3.02
30	B₂	426	427	0.06

Atom	y (Å)	z (Å)
C1	0.704	-0.544
C2	-0.704	-0.544
C3	-1.410	0.669
C4	-0.705	1.887
C5	0.705	1.887
C6	1.410	0.669
F7	1.369	-1.727
F8	-1.369	-1.727
H9	-2.508	0.637
H10	-1.259	2.836
H11	1.259	2.836
H12	2.508	0.637

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4089	2.4376	2.8095	2.4306	1.4031	1.3574	2.3877	3.4226	3.9083	3.4246	2.1557
C2	1.4089		1.4031	2.4306	2.8095	2.4376	2.3877	1.3574	2.1557	3.4246	3.9083	3.4226
C3	2.4376	1.4031		1.4074	2.4402	2.8201	3.6697	2.3966	1.0985	2.1719	3.4376	3.9183
C4	2.8095	2.4306	1.4074		1.4090	2.4402	4.1668	3.6747	2.1944	1.0989	2.1806	3.4472
C5	2.4306	2.8095	2.4402	1.4090		1.4074	3.6747	4.1668	3.4472	2.1806	1.0989	2.1944
C6	1.4031	2.4376	2.8201	2.4402	1.4074		2.3966	3.6697	3.9183	3.4376	2.1719	1.0985
F7	1.3574	2.3877	3.6697	4.1668	3.6747	2.3966		2.7387	4.5413	5.2656	4.5641	2.6240
F8	2.3877	1.3574	2.3966	3.6747	4.1668	3.6697	2.7387		2.6240	4.5641	5.2656	4.5413
H9	3.4226	2.1557	1.0985	2.1944	3.4472	3.9183	4.5413	2.6240		2.5288	4.3617	5.0162
H10	3.9083	3.4246	2.1719	1.0989	2.1806	3.4376	5.2656	4.5641	2.5288		2.5178	4.3617
H11	3.4246	3.9083	3.4376	2.1806	1.0989	2.1719	4.5641	5.2656	4.3617	2.5178		2.5288
H12	2.1557	3.4226	3.9183	3.4472	2.1944	1.0985	2.6240	4.5413	5.0162	4.3617	2.5288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.190	C1	C2	F8	119.328
C1	C6	C5	119.725	C1	C6	H12	118.512
C2	C1	C6	120.190	C2	C1	F7	119.328
C2	C3	C4	119.725	C2	C3	H9	118.512
C3	C2	F8	120.483	C3	C4	C5	120.086
C3	C4	H10	119.615	C4	C3	H9	121.764
C4	C5	C6	120.086	C4	C5	H11	120.299
C5	C4	H10	120.299	C5	C6	H12	121.764
C6	C1	F7	120.483	C6	C5	H11	119.615

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.094
2	C	0.094
3	C	0.042
4	C	0.066
5	C	0.066
6	C	0.042
7	F	-0.130
8	F	-0.130
9	H	-0.030
10	H	-0.043
11	H	-0.043
12	H	-0.030

<r²>	234.650
(<r²>)^1/2	15.318

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)