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	hartrees
Energy at 0K	-430.641564
Energy at 298.15K	-430.646413
Nuclear repulsion energy	347.690844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3115	1.23
2	A₁	3235	3100	7.13
3	A₁	1690	1620	28.83
4	A₁	1571	1505	207.55
5	A₁	1391	1333	2.33
6	A₁	1321	1266	104.16
7	A₁	1166	1118	1.01
8	A₁	1056	1012	6.17
9	A₁	789	756	34.60
10	A₁	581	557	3.66
11	A₁	282	270	0.24
12	A₂	993	951	0.00
13	A₂	872	835	0.00
14	A₂	729	699	0.00
15	A₂	575	551	0.00
16	A₂	191	183	0.00
17	B₁	958	918	6.32
18	B₁	774	741	71.06
19	B₁	473	454	2.70
20	B₁	303	291	0.00
21	B₂	3244	3109	2.03
22	B₂	3223	3089	0.84
23	B₂	1693	1623	8.19
24	B₂	1503	1440	12.33
25	B₂	1290	1237	12.97
26	B₂	1239	1187	32.97
27	B₂	1124	1077	19.67
28	B₂	860	824	16.67
29	B₂	554	531	3.07
30	B₂	443	424	0.13

Atom	y (Å)	z (Å)
C1	0.694	-0.537
C2	-0.694	-0.537
C3	-1.393	0.658
C4	-0.697	1.862
C5	0.697	1.862
C6	1.393	0.658
F7	1.348	-1.703
F8	-1.348	-1.703
H9	-2.482	0.624
H10	-1.247	2.802
H11	1.247	2.802
H12	2.482	0.624

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3871	2.4046	2.7726	2.3989	1.3844	1.3373	2.3510	3.3808	3.8618	3.3845	2.1319
C2	1.3871		1.3844	2.3989	2.7726	2.4046	2.3510	1.3373	2.1319	3.3845	3.8618	3.3808
C3	2.4046	1.3844		1.3916	2.4122	2.7869	3.6177	2.3613	1.0890	2.1496	3.4014	3.8755
C4	2.7726	2.3989	1.3916		1.3930	2.4122	4.1098	3.6243	2.1728	1.0892	2.1586	3.4111
C5	2.3989	2.7726	2.4122	1.3930		1.3916	3.6243	4.1098	3.4111	2.1586	1.0892	2.1728
C6	1.3844	2.4046	2.7869	2.4122	1.3916		2.3613	3.6177	3.8755	3.4014	2.1496	1.0890
F7	1.3373	2.3510	3.6177	4.1098	3.6243	2.3613		2.6955	4.4811	5.1990	4.5066	2.5886
F8	2.3510	1.3373	2.3613	3.6243	4.1098	3.6177	2.6955		2.5886	4.5066	5.1990	4.4811
H9	3.3808	2.1319	1.0890	2.1728	3.4111	3.8755	4.4811	2.5886		2.5044	4.3183	4.9638
H10	3.8618	3.3845	2.1496	1.0892	2.1586	3.4014	5.1990	4.5066	2.5044		2.4933	4.3183
H11	3.3845	3.8618	3.4014	2.1586	1.0892	2.1496	4.5066	5.1990	4.3183	2.4933		2.5044
H12	2.1319	3.3808	3.8755	3.4111	2.1728	1.0890	2.5886	4.4811	4.9638	4.3183	2.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.368	C1	C2	F8	119.287
C1	C6	C5	119.578	C1	C6	H12	118.582
C2	C1	C6	120.368	C2	C1	F7	119.287
C2	C3	C4	119.578	C2	C3	H9	118.582
C3	C2	F8	120.345	C3	C4	C5	120.054
C3	C4	H10	119.612	C4	C3	H9	121.841
C4	C5	C6	120.054	C4	C5	H11	120.333
C5	C4	H10	120.333	C5	C6	H12	121.841
C6	C1	F7	120.345	C6	C5	H11	119.612

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: mPW1PW91/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	0.135
2	C	0.135
3	C	-0.023
4	C	0.007
5	C	0.007
6	C	-0.023
7	F	-0.162
8	F	-0.162
9	H	0.029
10	H	0.015
11	H	0.015
12	H	0.029

<r²>	229.236
(<r²>)^1/2	15.141

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)