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	hartrees
Energy at 0K	-430.594170
Energy at 298.15K	-430.598926
Nuclear repulsion energy	348.235644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3114	1.08
2	A₁	3242	3101	8.35
3	A₁	1686	1613	29.61
4	A₁	1569	1501	210.54
5	A₁	1381	1321	1.20
6	A₁	1320	1263	125.09
7	A₁	1177	1126	1.14
8	A₁	1059	1013	6.99
9	A₁	787	752	36.34
10	A₁	575	550	3.65
11	A₁	270	258	0.27
12	A₂	988	945	0.00
13	A₂	865	828	0.00
14	A₂	703	673	0.00
15	A₂	565	540	0.00
16	A₂	189	181	0.00
17	B₁	954	913	5.84
18	B₁	770	736	92.73
19	B₁	463	443	3.31
20	B₁	295	282	0.00
21	B₂	3251	3109	1.96
22	B₂	3230	3089	1.24
23	B₂	1685	1612	10.92
24	B₂	1503	1438	12.59
25	B₂	1293	1237	7.37
26	B₂	1236	1182	42.14
27	B₂	1128	1079	23.19
28	B₂	856	819	16.44
29	B₂	550	526	3.45
30	B₂	437	418	0.18

Atom	y (Å)	z (Å)
C1	0.692	-0.533
C2	-0.692	-0.533
C3	-1.393	0.657
C4	-0.695	1.858
C5	0.695	1.858
C6	1.393	0.657
F7	1.348	-1.701
F8	-1.348	-1.701
H9	-2.474	0.625
H10	-1.242	2.792
H11	1.242	2.792
H12	2.474	0.625

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3840	2.4003	2.7639	2.3905	1.3810	1.3395	2.3506	3.3711	3.8462	3.3700	2.1251
C2	1.3840		1.3810	2.3905	2.7639	2.4003	2.3506	1.3395	2.1251	3.3700	3.8462	3.3711
C3	2.4003	1.3810		1.3881	2.4083	2.7850	3.6153	2.3585	1.0821	2.1400	3.3905	3.8668
C4	2.7639	2.3905	1.3881		1.3907	2.4083	4.1033	3.6177	2.1644	1.0824	2.1506	3.4009
C5	2.3905	2.7639	2.4083	1.3907		1.3881	3.6177	4.1033	3.4009	2.1506	1.0824	2.1644
C6	1.3810	2.4003	2.7850	2.4083	1.3881		2.3585	3.6153	3.8668	3.3905	2.1400	1.0821
F7	1.3395	2.3506	3.6153	4.1033	3.6177	2.3585		2.6959	4.4739	5.1856	4.4940	2.5837
F8	2.3506	1.3395	2.3585	3.6177	4.1033	3.6153	2.6959		2.5837	4.4940	5.1856	4.4739
H9	3.3711	2.1251	1.0821	2.1644	3.4009	3.8668	4.4739	2.5837		2.4933	4.3017	4.9483
H10	3.8462	3.3700	2.1400	1.0824	2.1506	3.3905	5.1856	4.4940	2.4933		2.4832	4.3017
H11	3.3700	3.8462	3.3905	2.1506	1.0824	2.1400	4.4940	5.1856	4.3017	2.4832		2.4933
H12	2.1251	3.3711	3.8668	3.4009	2.1644	1.0821	2.5837	4.4739	4.9483	4.3017	2.4933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.481	C1	C2	F8	119.322
C1	C6	C5	119.369	C1	C6	H12	118.750
C2	C1	C6	120.481	C2	C1	F7	119.322
C2	C3	C4	119.369	C2	C3	H9	118.750
C3	C2	F8	120.197	C3	C4	C5	120.149
C3	C4	H10	119.539	C4	C3	H9	121.880
C4	C5	C6	120.149	C4	C5	H11	120.312
C5	C4	H10	120.312	C5	C6	H12	121.880
C6	C1	F7	120.197	C6	C5	H11	119.539

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B1B95/6-31+G**

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	0.116
2	C	0.116
3	C	0.054
4	C	-0.166
5	C	-0.166
6	C	0.054
7	F	-0.333
8	F	-0.333
9	H	0.171
10	H	0.158
11	H	0.158
12	H	0.171

<r²>	229.017
(<r²>)^1/2	15.133

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)