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	hartrees
Energy at 0K	-426.844868
Energy at 298.15K	-426.849693
Nuclear repulsion energy	342.969352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3102	0.64
2	A₁	3180	3082	8.28
3	A₁	1618	1568	18.69
4	A₁	1560	1512	95.50
5	A₁	1325	1284	42.31
6	A₁	1253	1214	1.88
7	A₁	1188	1151	0.93
8	A₁	1042	1010	4.46
9	A₁	769	746	17.64
10	A₁	597	578	3.62
11	A₁	273	265	0.64
12	A₂	957	927	0.00
13	A₂	884	857	0.00
14	A₂	720	698	0.00
15	A₂	569	552	0.00
16	A₂	194	188	0.00
17	B₁	958	929	15.29
18	B₁	783	759	100.02
19	B₁	483	468	2.37
20	B₁	307	297	0.10
21	B₂	3196	3098	2.71
22	B₂	3164	3067	1.42
23	B₂	1634	1584	2.98
24	B₂	1502	1456	8.87
25	B₂	1318	1277	3.38
26	B₂	1254	1215	17.16
27	B₂	1136	1101	12.74
28	B₂	885	858	10.61
29	B₂	546	530	2.94
30	B₂	438	425	0.97

Atom	y (Å)	z (Å)
C1	0.701	-0.538
C2	-0.701	-0.538
C3	-1.400	0.672
C4	-0.703	1.891
C5	0.703	1.891
C6	1.400	0.672
F7	1.376	-1.736
F8	-1.376	-1.736
H9	-2.486	0.641
H10	-1.253	2.831
H11	1.253	2.831
H12	2.486	0.641

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4015	2.4244	2.8060	2.4297	1.3978	1.3748	2.3973	3.3985	3.8950	3.4146	2.1402
C2	1.4015		1.3978	2.4297	2.8060	2.4244	2.3973	1.3748	2.1402	3.4146	3.8950	3.3985
C3	2.4244	1.3978		1.4045	2.4307	2.7998	3.6747	2.4081	1.0870	2.1643	3.4204	3.8865
C4	2.8060	2.4297	1.4045		1.4057	2.4307	4.1808	3.6893	2.1781	1.0890	2.1697	3.4256
C5	2.4297	2.8060	2.4307	1.4057		1.4045	3.6893	4.1808	3.4256	2.1697	1.0890	2.1781
C6	1.3978	2.4244	2.7998	2.4307	1.4045		2.4081	3.6747	3.8865	3.4204	2.1643	1.0870
F7	1.3748	2.3973	3.6747	4.1808	3.6893	2.4081		2.7518	4.5353	5.2697	4.5690	2.6239
F8	2.3973	1.3748	2.4081	3.6893	4.1808	3.6747	2.7518		2.6239	4.5690	5.2697	4.5353
H9	3.3985	2.1402	1.0870	2.1781	3.4256	3.8865	4.5353	2.6239		2.5137	4.3334	4.9730
H10	3.8950	3.4146	2.1643	1.0890	2.1697	3.4204	5.2697	4.5690	2.5137		2.5054	4.3334
H11	3.4146	3.8950	3.4204	2.1697	1.0890	2.1643	4.5690	5.2697	4.3334	2.5054		2.5137
H12	2.1402	3.3985	3.8865	3.4256	2.1781	1.0870	2.6239	4.5353	4.9730	4.3334	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.012	C1	C2	F8	119.409
C1	C6	C5	120.234	C1	C6	H12	118.390
C2	C1	C6	120.012	C2	C1	F7	119.409
C2	C3	C4	120.234	C2	C3	H9	118.390
C3	C2	F8	120.579	C3	C4	C5	119.755
C3	C4	H10	119.920	C4	C3	H9	121.376
C4	C5	C6	119.755	C4	C5	H11	120.325
C5	C4	H10	120.325	C5	C6	H12	121.376
C6	C1	F7	120.579	C6	C5	H11	119.920

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: QCISD/3-21G

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 (orthodifluorobenzene)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)