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	hartrees
Energy at 0K	-529.267360
Energy at 298.15K	-529.271044
HF Energy	-529.267360
Nuclear repulsion energy	425.205942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3145	0.39
2	A₁	3163	3119	4.38
3	A₁	1620	1598	2.61
4	A₁	1509	1488	116.47
5	A₁	1299	1281	49.32
6	A₁	1218	1201	12.56
7	A₁	1070	1055	10.92
8	A₁	821	809	9.02
9	A₁	671	661	20.39
10	A₁	469	463	0.06
11	A₁	285	281	1.71
12	A₂	875	863	0.00
13	A₂	553	545	0.00
14	A₂	247	244	0.00
15	B₁	952	938	1.14
16	B₁	762	752	80.79
17	B₁	656	647	1.69
18	B₁	537	529	0.02
19	B₁	290	286	0.02
20	B₁	147	145	0.29
21	B₂	3182	3138	1.05
22	B₂	1618	1596	47.52
23	B₂	1484	1463	54.89
24	B₂	1381	1362	0.07
25	B₂	1249	1232	22.66
26	B₂	1178	1162	0.74
27	B₂	995	981	94.24
28	B₂	557	550	3.20
29	B₂	486	479	0.92
30	B₂	256	252	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.213	0.011
C3	-1.213	0.011
C4	1.222	-1.391
C5	-1.222	-1.391
C6	0.000	-2.087
F7	0.000	2.095
F8	2.391	0.716
F9	-2.391	0.716
H10	2.179	-1.912
H11	-2.179	-1.912
H12	0.000	-3.178

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4076	1.4076	2.4433	2.4433	2.8123	1.3696	2.3908	2.3908	3.4212	3.4212	3.9035
C2	1.4076		2.4261	1.4017	2.8096	2.4236	2.4111	1.3724	3.6721	2.1522	3.8997	3.4124
C3	1.4076	2.4261		2.8096	1.4017	2.4236	2.4111	3.6721	1.3724	3.8997	2.1522	3.4124
C4	2.4433	1.4017	2.8096		2.4437	1.4064	3.6934	2.4089	4.1818	1.0903	3.4410	2.1654
C5	2.4433	2.8096	1.4017	2.4437		1.4064	3.6934	4.1818	2.4089	3.4410	1.0903	2.1654
C6	2.8123	2.4236	2.4236	1.4064	1.4064		4.1819	3.6840	3.6840	2.1865	2.1865	1.0913
F7	1.3696	2.4111	2.4111	3.6934	3.6934	4.1819		2.7600	2.7600	4.5612	4.5612	5.2732
F8	2.3908	1.3724	3.6721	2.4089	4.1818	3.6840	2.7600		4.7815	2.6362	5.2718	4.5694
F9	2.3908	3.6721	1.3724	4.1818	2.4089	3.6840	2.7600	4.7815		5.2718	2.6362	4.5694
H10	3.4212	2.1522	3.8997	1.0903	3.4410	2.1865	4.5612	2.6362	5.2718		4.3589	2.5207
H11	3.4212	3.8997	2.1522	3.4410	1.0903	2.1865	4.5612	5.2718	2.6362	4.3589		2.5207
H12	3.9035	3.4124	3.4124	2.1654	2.1654	1.0913	5.2732	4.5694	4.5694	2.5207	2.5207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.843	C1	C2	F8	118.623
C1	C3	C5	120.843	C1	C3	F9	118.623
C2	C1	C3	119.032	C2	C1	F7	120.484
C2	C4	C6	119.325	C2	C4	H10	118.926
C3	C1	F7	120.484	C3	C5	C6	119.325
C3	C5	H11	118.926	C4	C2	F8	120.534
C4	C6	C5	120.632	C4	C6	H12	119.684
C5	C3	F9	120.534	C5	C6	H12	119.684
C6	C4	H10	121.750	C6	C5	H11	121.750

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: PBEPBE/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	0.221
2	C	0.249
3	C	0.249
4	C	-0.146
5	C	-0.146
6	C	-0.138
7	F	-0.255
8	F	-0.272
9	F	-0.272
10	H	0.174
11	H	0.174
12	H	0.162

<r²>	297.932
(<r²>)^1/2	17.261

All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)