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	hartrees
Energy at 0K	-429.488454
Energy at 298.15K	-429.492938
HF Energy	-428.395539
Nuclear repulsion energy	346.422738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3078	1.48
2	A₁	3251	3066	7.11
3	A₁	1687	1591	23.99
4	A₁	1578	1488	176.97
5	A₁	1469	1385	2.74
6	A₁	1329	1254	91.52
7	A₁	1206	1138	0.83
8	A₁	1065	1004	6.36
9	A₁	784	740	29.72
10	A₁	581	548	3.53
11	A₁	279	263	0.36
12	A₂	884	833	0.00
13	A₂	816	770	0.00
14	A₂	547	515	0.00
15	A₂	437	412	0.00
16	A₂	186	176	0.00
17	B₁	876	826	5.31
18	B₁	757	714	86.68
19	B₁	446	421	1.09
20	B₁	292	276	0.02
21	B₂	3260	3074	1.65
22	B₂	3239	3055	1.13
23	B₂	1686	1590	7.29
24	B₂	1516	1429	12.60
25	B₂	1308	1233	4.99
26	B₂	1249	1178	29.65
27	B₂	1142	1077	21.49
28	B₂	867	818	14.65
29	B₂	551	520	3.38
30	B₂	439	414	0.32

Atom	y (Å)	z (Å)
C1	0.697	-0.534
C2	-0.697	-0.534
C3	-1.402	0.663
C4	-0.698	1.870
C5	0.698	1.870
C6	1.402	0.663
F7	1.351	-1.715
F8	-1.351	-1.715
H9	-2.487	0.630
H10	-1.246	2.808
H11	1.246	2.808
H12	2.487	0.630

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3939	2.4159	2.7796	2.4040	1.3888	1.3499	2.3639	3.3901	3.8658	3.3870	2.1352
C2	1.3939		1.3888	2.4040	2.7796	2.4159	2.3639	1.3499	2.1352	3.3870	3.8658	3.3901
C3	2.4159	1.3888		1.3971	2.4224	2.8034	3.6373	2.3782	1.0861	2.1512	3.4076	3.8891
C4	2.7796	2.4040	1.3971		1.3969	2.4224	4.1293	3.6438	2.1768	1.0862	2.1587	3.4187
C5	2.4040	2.7796	2.4224	1.3969		1.3971	3.6438	4.1293	3.4187	2.1587	1.0862	2.1768
C6	1.3888	2.4159	2.8034	2.4224	1.3971		2.3782	3.6373	3.8891	3.4076	2.1512	1.0861
F7	1.3499	2.3639	3.6373	4.1293	3.6438	2.3782		2.7018	4.4975	5.2155	4.5244	2.6053
F8	2.3639	1.3499	2.3782	3.6438	4.1293	3.6373	2.7018		2.6053	4.5244	5.2155	4.4975
H9	3.3901	2.1352	1.0861	2.1768	3.4187	3.8891	4.4975	2.6053		2.5077	4.3222	4.9746
H10	3.8658	3.3870	2.1512	1.0862	2.1587	3.4076	5.2155	4.5244	2.5077		2.4913	4.3222
H11	3.3870	3.8658	3.4076	2.1587	1.0862	2.1512	4.5244	5.2155	4.3222	2.4913		2.5077
H12	2.1352	3.3901	3.8891	3.4187	2.1768	1.0861	2.6053	4.4975	4.9746	4.3222	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.494	C1	C2	F8	118.976
C1	C6	C5	119.285	C1	C6	H12	118.743
C2	C1	C6	120.494	C2	C1	F7	118.976
C2	C3	C4	119.285	C2	C3	H9	118.743
C3	C2	F8	120.530	C3	C4	C5	120.221
C3	C4	H10	119.529	C4	C3	H9	121.972
C4	C5	C6	120.221	C4	C5	H11	120.250
C5	C4	H10	120.250	C5	C6	H12	121.972
C6	C1	F7	120.530	C6	C5	H11	119.529

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)