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	hartrees
Energy at 0K	-430.255646
Energy at 298.15K	-430.260226
Nuclear repulsion energy	346.212755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3116	2.73
2	A₁	3134	3101	8.10
3	A₁	1601	1584	22.09
4	A₁	1504	1488	190.80
5	A₁	1355	1341	1.65
6	A₁	1281	1268	92.51
7	A₁	1136	1124	1.23
8	A₁	1021	1010	4.57
9	A₁	760	752	22.74
10	A₁	560	555	2.57
11	A₁	271	268	0.19
12	A₂	919	910	0.00
13	A₂	826	818	0.00
14	A₂	672	666	0.00
15	A₂	550	544	0.00
16	A₂	183	181	0.00
17	B₁	889	879	4.59
18	B₁	741	733	58.16
19	B₁	449	444	1.98
20	B₁	289	286	0.02
21	B₂	3142	3109	4.82
22	B₂	3123	3091	0.59
23	B₂	1602	1586	7.12
24	B₂	1443	1428	10.61
25	B₂	1241	1229	14.96
26	B₂	1194	1182	20.00
27	B₂	1090	1079	17.43
28	B₂	835	827	13.60
29	B₂	535	530	2.34
30	B₂	427	422	0.12

Atom	y (Å)	z (Å)
C1	0.700	-0.542
C2	-0.700	-0.542
C3	-1.402	0.663
C4	-0.700	1.872
C5	0.700	1.872
C6	1.402	0.663
F7	1.354	-1.712
F8	-1.354	-1.712
H9	-2.494	0.631
H10	-1.251	2.815
H11	1.251	2.815
H12	2.494	0.631

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4001	2.4226	2.7903	2.4136	1.3939	1.3406	2.3644	3.4019	3.8827	3.4018	2.1426
C2	1.4001		1.3939	2.4136	2.7903	2.4226	2.3644	1.3406	2.1426	3.4018	3.8827	3.4019
C3	2.4226	1.3939		1.3983	2.4250	2.8039	3.6381	2.3749	1.0921	2.1578	3.4164	3.8957
C4	2.7903	2.4136	1.3983		1.4000	2.4250	4.1308	3.6430	2.1814	1.0924	2.1671	3.4264
C5	2.4136	2.7903	2.4250	1.4000		1.3983	3.6430	4.1308	3.4264	2.1671	1.0924	2.1814
C6	1.3939	2.4226	2.8039	2.4250	1.3983		2.3749	3.6381	3.8957	3.4164	2.1578	1.0921
F7	1.3406	2.3644	3.6381	4.1308	3.6430	2.3749		2.7090	4.5048	5.2232	4.5281	2.6045
F8	2.3644	1.3406	2.3749	3.6430	4.1308	3.6381	2.7090		2.6045	4.5281	5.2232	4.5048
H9	3.4019	2.1426	1.0921	2.1814	3.4264	3.8957	4.5048	2.6045		2.5134	4.3354	4.9872
H10	3.8827	3.4018	2.1578	1.0924	2.1671	3.4164	5.2232	4.5281	2.5134		2.5021	4.3354
H11	3.4018	3.8827	3.4164	2.1671	1.0924	2.1578	4.5281	5.2232	4.3354	2.5021		2.5134
H12	2.1426	3.4019	3.8957	3.4264	2.1814	1.0921	2.6045	4.5048	4.9872	4.3354	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.235	C1	C2	F8	119.219
C1	C6	C5	119.630	C1	C6	H12	118.544
C2	C1	C6	120.235	C2	C1	F7	119.219
C2	C3	C4	119.630	C2	C3	H9	118.544
C3	C2	F8	120.546	C3	C4	C5	120.135
C3	C4	H10	119.569	C4	C3	H9	121.827
C4	C5	C6	120.135	C4	C5	H11	120.296
C5	C4	H10	120.296	C5	C6	H12	121.827
C6	C1	F7	120.546	C6	C5	H11	119.569

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.149
2	C	0.149
3	C	-0.240
4	C	-0.110
5	C	-0.110
6	C	-0.240
7	F	-0.033
8	F	-0.033
9	H	0.123
10	H	0.112
11	H	0.112
12	H	0.123

<r²>	230.628
(<r²>)^1/2	15.186

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)