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	hartrees
Energy at 0K	-430.301922
Energy at 298.15K	-430.306605
HF Energy	-429.940638
Nuclear repulsion energy	346.866968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3090	1.90
2	A₁	3241	3077	10.82
3	A₁	1677	1591	23.11
4	A₁	1573	1493	176.04
5	A₁	1382	1312	0.44
6	A₁	1325	1258	106.20
7	A₁	1196	1135	0.67
8	A₁	1060	1006	5.73
9	A₁	785	745	28.80
10	A₁	583	554	3.76
11	A₁	280	266	0.30
12	A₂	943	895	0.00
13	A₂	844	801	0.00
14	A₂	626	594	0.00
15	A₂	553	525	0.00
16	A₂	191	181	0.00
17	B₁	921	874	5.44
18	B₁	767	728	73.96
19	B₁	460	436	1.19
20	B₁	297	282	0.04
21	B₂	3251	3086	4.68
22	B₂	3229	3065	1.43
23	B₂	1676	1591	7.31
24	B₂	1514	1437	11.23
25	B₂	1308	1241	6.95
26	B₂	1247	1184	31.90
27	B₂	1138	1080	18.63
28	B₂	865	821	15.29
29	B₂	552	524	3.39
30	B₂	441	419	0.24

Atom	y (Å)	z (Å)
C1	0.695	-0.535
C2	-0.695	-0.535
C3	-1.398	0.661
C4	-0.698	1.867
C5	0.698	1.867
C6	1.398	0.661
F7	1.350	-1.710
F8	-1.350	-1.710
H9	-2.480	0.627
H10	-1.245	2.803
H11	1.245	2.803
H12	2.480	0.627

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3900	2.4105	2.7771	2.4024	1.3874	1.3449	2.3585	3.3817	3.8609	3.3832	2.1307
C2	1.3900		1.3874	2.4024	2.7771	2.4105	2.3585	1.3449	2.1307	3.3832	3.8609	3.3817
C3	2.4105	1.3874		1.3944	2.4180	2.7954	3.6293	2.3713	1.0833	2.1473	3.4016	3.8783
C4	2.7771	2.4024	1.3944		1.3961	2.4180	4.1219	3.6359	2.1712	1.0838	2.1565	3.4117
C5	2.4024	2.7771	2.4180	1.3961		1.3944	3.6359	4.1219	3.4117	2.1565	1.0838	2.1712
C6	1.3874	2.4105	2.7954	2.4180	1.3944		2.3713	3.6293	3.8783	3.4016	2.1473	1.0833
F7	1.3449	2.3585	3.6293	4.1219	3.6359	2.3713		2.7004	4.4874	5.2057	4.5139	2.5962
F8	2.3585	1.3449	2.3713	3.6359	4.1219	3.6293	2.7004		2.5962	4.5139	5.2057	4.4874
H9	3.3817	2.1307	1.0833	2.1712	3.4117	3.8783	4.4874	2.5962		2.5019	4.3141	4.9610
H10	3.8609	3.3832	2.1473	1.0838	2.1565	3.4016	5.2057	4.5139	2.5019		2.4898	4.3141
H11	3.3832	3.8609	3.4016	2.1565	1.0838	2.1473	4.5139	5.2057	4.3141	2.4898		2.5019
H12	2.1307	3.3817	3.8783	3.4117	2.1712	1.0833	2.5962	4.4874	4.9610	4.3141	2.5019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.429	C1	C2	F8	119.153
C1	C6	C5	119.453	C1	C6	H12	118.650
C2	C1	C6	120.429	C2	C1	F7	119.153
C2	C3	C4	119.453	C2	C3	H9	118.650
C3	C2	F8	120.418	C3	C4	C5	120.118
C3	C4	H10	119.581	C4	C3	H9	121.896
C4	C5	C6	120.118	C4	C5	H11	120.301
C5	C4	H10	120.301	C5	C6	H12	121.896
C6	C1	F7	120.418	C6	C5	H11	119.581

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.352
2	C	0.352
3	C	-0.228
4	C	-0.160
5	C	-0.160
6	C	-0.228
7	F	-0.330
8	F	-0.330
9	H	0.190
10	H	0.175
11	H	0.175
12	H	0.190

<r²>	230.125
(<r²>)^1/2	15.170

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)