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	hartrees
Energy at 0K	-424.874790
Energy at 298.15K	-424.879088
Nuclear repulsion energy	341.004274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3501	3099	9.11
2	A₁	3482	3081	0.37
3	A₁	1715	1518	0.87
4	A₁	1642	1453	124.50
5	A₁	1413	1250	28.04
6	A₁	1335	1181	5.98
7	A₁	1245	1101	0.05
8	A₁	1111	984	0.28
9	A₁	800	708	2.56
10	A₁	596	527	0.75
11	A₁	263	233	0.21
12	A₂	1046	925	0.00
13	A₂	906	802	0.00
14	A₂	735	650	0.00
15	A₂	566	501	0.00
16	A₂	184	163	0.00
17	B₁	998	883	3.30
18	B₁	800	708	38.87
19	B₁	467	413	0.58
20	B₁	296	262	0.01
21	B₂	3490	3088	17.61
22	B₂	3473	3074	1.35
23	B₂	1758	1556	9.58
24	B₂	1590	1407	23.58
25	B₂	1403	1242	7.57
26	B₂	1307	1157	2.29
27	B₂	1186	1049	4.12
28	B₂	899	796	3.83
29	B₂	546	483	1.71
30	B₂	439	389	0.36

Atom	y (Å)	z (Å)
C1	0.721	-0.554
C2	-0.721	-0.554
C3	-1.415	0.684
C4	-0.704	1.896
C5	0.704	1.896
C6	1.415	0.684
F7	1.403	-1.742
F8	-1.403	-1.742
H9	-2.511	0.672
H10	-1.252	2.845
H11	1.252	2.845
H12	2.511	0.672

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4421	2.4684	2.8341	2.4498	1.4186	1.3699	2.4335	3.4562	3.9296	3.4397	2.1690
C2	1.4421		1.4186	2.4498	2.8341	2.4684	2.4335	1.3699	2.1690	3.4397	3.9296	3.4562
C3	2.4684	1.4186		1.4055	2.4413	2.8298	3.7177	2.4256	1.0958	2.1673	3.4326	3.9256
C4	2.8341	2.4498	1.4055		1.4080	2.4413	4.2039	3.7044	2.1823	1.0956	2.1739	3.4399
C5	2.4498	2.8341	2.4413	1.4080		1.4055	3.7044	4.2039	3.4399	2.1739	1.0956	2.1823
C6	1.4186	2.4684	2.8298	2.4413	1.4055		2.4256	3.7177	3.9256	3.4326	2.1673	1.0958
F7	1.3699	2.4335	3.7177	4.2039	3.7044	2.4256		2.8052	4.5978	5.2995	4.5892	2.6559
F8	2.4335	1.3699	2.4256	3.7044	4.2039	3.7177	2.8052		2.6559	4.5892	5.2995	4.5978
H9	3.4562	2.1690	1.0958	2.1823	3.4399	3.9256	4.5978	2.6559		2.5112	4.3449	5.0213
H10	3.9296	3.4397	2.1673	1.0956	2.1739	3.4326	5.2995	4.5892	2.5112		2.5038	4.3449
H11	3.4397	3.9296	3.4326	2.1739	1.0956	2.1673	4.5892	5.2995	4.3449	2.5038		2.5112
H12	2.1690	3.4562	3.9256	3.4399	2.1823	1.0958	2.6559	4.5978	5.0213	4.3449	2.5112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.284	C1	C2	F8	119.839
C1	C6	C5	120.332	C1	C6	H12	118.668
C2	C1	C6	119.284	C2	C1	F7	119.839
C2	C3	C4	120.332	C2	C3	H9	118.668
C3	C2	F8	120.877	C3	C4	C5	120.384
C3	C4	H10	119.610	C4	C3	H9	121.000
C4	C5	C6	120.384	C4	C5	H11	120.005
C5	C4	H10	120.005	C5	C6	H12	121.000
C6	C1	F7	120.877	C6	C5	H11	119.610

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3PW91/STO-3G

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	0.074
2	C	0.074
3	C	-0.104
4	C	-0.088
5	C	-0.088
6	C	-0.104
7	F	-0.058
8	F	-0.058
9	H	0.090
10	H	0.086
11	H	0.086
12	H	0.090

<r²>	235.182
(<r²>)^1/2	15.336

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)