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	hartrees
Energy at 0K	-430.723489
Energy at 298.15K	-430.728327
Nuclear repulsion energy	349.818665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3096	2.03
2	A₁	3221	3082	8.00
3	A₁	1679	1607	27.77
4	A₁	1568	1501	207.32
5	A₁	1363	1305	1.03
6	A₁	1322	1265	120.86
7	A₁	1175	1124	0.96
8	A₁	1058	1013	5.55
9	A₁	788	754	31.98
10	A₁	577	553	3.36
11	A₁	278	266	0.26
12	A₂	993	950	0.00
13	A₂	872	834	0.00
14	A₂	724	693	0.00
15	A₂	573	548	0.00
16	A₂	190	182	0.00
17	B₁	961	919	5.91
18	B₁	774	741	78.26
19	B₁	467	447	3.12
20	B₁	298	285	0.00
21	B₂	3229	3091	3.07
22	B₂	3209	3071	0.94
23	B₂	1679	1607	8.86
24	B₂	1504	1439	13.00
25	B₂	1296	1240	8.84
26	B₂	1241	1188	37.28
27	B₂	1129	1080	18.96
28	B₂	863	826	16.81
29	B₂	553	530	3.29
30	B₂	439	420	0.14

Atom	y (Å)	z (Å)
C1	0.689	-0.531
C2	-0.689	-0.531
C3	-1.385	0.655
C4	-0.691	1.849
C5	0.691	1.849
C6	1.385	0.655
F7	1.343	-1.693
F8	-1.343	-1.693
H9	-2.463	0.623
H10	-1.235	2.780
H11	1.235	2.780
H12	2.463	0.623

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3785	2.3892	2.7511	2.3796	1.3747	1.3330	2.3406	3.3574	3.8301	3.3562	2.1166
C2	1.3785		1.3747	2.3796	2.7511	2.3892	2.3406	1.3330	2.1166	3.3562	3.8301	3.3574
C3	2.3892	1.3747		1.3807	2.3952	2.7700	3.5988	2.3480	1.0790	2.1310	3.3743	3.8486
C4	2.7511	2.3796	1.3807		1.3828	2.3952	4.0841	3.6009	2.1545	1.0790	2.1404	3.3845
C5	2.3796	2.7511	2.3952	1.3828		1.3807	3.6009	4.0841	3.3845	2.1404	1.0790	2.1545
C6	1.3747	2.3892	2.7700	2.3952	1.3807		2.3480	3.5988	3.8486	3.3743	2.1310	1.0790
F7	1.3330	2.3406	3.5988	4.0841	3.6009	2.3480		2.6852	4.4554	5.1631	4.4746	2.5731
F8	2.3406	1.3330	2.3480	3.6009	4.0841	3.5988	2.6852		2.5731	4.4746	5.1631	4.4554
H9	3.3574	2.1166	1.0790	2.1545	3.3845	3.8486	4.4554	2.5731		2.4823	4.2821	4.9270
H10	3.8301	3.3562	2.1310	1.0790	2.1404	3.3743	5.1631	4.4746	2.4823		2.4710	4.2821
H11	3.3562	3.8301	3.3743	2.1404	1.0790	2.1310	4.4746	5.1631	4.2821	2.4710		2.4823
H12	2.1166	3.3574	3.8486	3.3845	2.1545	1.0790	2.5731	4.4554	4.9270	4.2821	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.404	C1	C2	F8	119.349
C1	C6	C5	119.442	C1	C6	H12	118.730
C2	C1	C6	120.404	C2	C1	F7	119.349
C2	C3	C4	119.442	C2	C3	H9	118.730
C3	C2	F8	120.247	C3	C4	C5	120.154
C3	C4	H10	119.567	C4	C3	H9	121.828
C4	C5	C6	120.154	C4	C5	H11	120.279
C5	C4	H10	120.279	C5	C6	H12	121.828
C6	C1	F7	120.247	C6	C5	H11	119.567

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B1B95/cc-pVTZ

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	0.200
2	C	0.200
3	C	-0.203
4	C	-0.131
5	C	-0.131
6	C	-0.203
7	F	-0.154
8	F	-0.154
9	H	0.149
10	H	0.138
11	H	0.138
12	H	0.149

<r²>	226.886
(<r²>)^1/2	15.063

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)