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	hartrees
Energy at 0K	-430.622076
Energy at 298.15K	-430.626446
HF Energy	-430.622076
Nuclear repulsion energy	346.057670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3114	2.64
2	A₁	3145	3100	10.81
3	A₁	1602	1579	18.26
4	A₁	1503	1481	177.42
5	A₁	1334	1315	0.66
6	A₁	1260	1242	151.58
7	A₁	1161	1144	2.09
8	A₁	1030	1015	7.27
9	A₁	756	745	35.02
10	A₁	573	565	5.07
11	A₁	289	285	0.19
12	A₂	877	865	0.00
13	A₂	789	777	0.00
14	A₂	578	570	0.00
15	A₂	369	363	0.00
16	A₂	168	166	0.00
17	B₁	871	859	4.16
18	B₁	731	720	80.58
19	B₁	438	432	3.17
20	B₁	278	274	0.03
21	B₂	3154	3108	5.57
22	B₂	3134	3089	1.27
23	B₂	1599	1576	8.66
24	B₂	1459	1438	10.36
25	B₂	1262	1244	2.50
26	B₂	1189	1172	39.23
27	B₂	1103	1087	27.46
28	B₂	845	833	21.41
29	B₂	543	535	3.43
30	B₂	438	432	0.03

Atom	y (Å)	z (Å)
C1	0.699	-0.536
C2	-0.699	-0.536
C3	-1.402	0.663
C4	-0.698	1.870
C5	0.698	1.870
C6	1.402	0.663
F7	1.361	-1.714
F8	-1.361	-1.714
H9	-2.488	0.634
H10	-1.245	2.808
H11	1.245	2.808
H12	2.488	0.634

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3979	2.4190	2.7815	2.4052	1.3897	1.3511	2.3726	3.3947	3.8678	3.3880	2.1373
C2	1.3979		1.3897	2.4052	2.7815	2.4190	2.3726	1.3511	2.1373	3.3880	3.8678	3.3947
C3	2.4190	1.3897		1.3971	2.4224	2.8046	3.6443	2.3769	1.0862	2.1509	3.4075	3.8905
C4	2.7815	2.4052	1.3971		1.3962	2.4224	4.1325	3.6439	2.1752	1.0863	2.1581	3.4175
C5	2.4052	2.7815	2.4224	1.3962		1.3971	3.6439	4.1325	3.4175	2.1581	1.0863	2.1752
C6	1.3897	2.4190	2.8046	2.4224	1.3971		2.3769	3.6443	3.8905	3.4075	2.1509	1.0862
F7	1.3511	2.3726	3.6443	4.1325	3.6439	2.3769		2.7211	4.5079	5.2188	4.5231	2.6040
F8	2.3726	1.3511	2.3769	3.6439	4.1325	3.6443	2.7211		2.6040	4.5231	5.2188	4.5079
H9	3.3947	2.1373	1.0862	2.1752	3.4175	3.8905	4.5079	2.6040		2.5046	4.3204	4.9762
H10	3.8678	3.3880	2.1509	1.0863	2.1581	3.4075	5.2188	4.5231	2.5046		2.4905	4.3204
H11	3.3880	3.8678	3.4075	2.1581	1.0863	2.1509	4.5231	5.2188	4.3204	2.4905		2.5046
H12	2.1373	3.3947	3.8905	3.4175	2.1752	1.0862	2.6040	4.5079	4.9762	4.3204	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.407	C1	C2	F8	119.321
C1	C6	C5	119.328	C1	C6	H12	118.862
C2	C1	C6	120.407	C2	C1	F7	119.321
C2	C3	C4	119.328	C2	C3	H9	118.862
C3	C2	F8	120.272	C3	C4	C5	120.266
C3	C4	H10	119.493	C4	C3	H9	121.810
C4	C5	C6	120.266	C4	C5	H11	120.242
C5	C4	H10	120.242	C5	C6	H12	121.810
C6	C1	F7	120.272	C6	C5	H11	119.493

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B97D3/TZVP

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	0.159
2	C	0.159
3	C	-0.139
4	C	-0.078
5	C	-0.078
6	C	-0.139
7	F	-0.157
8	F	-0.157
9	H	0.116
10	H	0.100
11	H	0.100
12	H	0.116

<r²>	231.647
(<r²>)^1/2	15.220

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)