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	hartrees
Energy at 0K	-106.051376
Energy at 298.15K	-106.055676
HF Energy	-106.051376
Nuclear repulsion energy	220.976132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3449	3109	5.00
2	A₁	3411	3074	7.49
3	A₁	1816	1637	0.93
4	A₁	1674	1509	149.43
5	A₁	1416	1276	65.22
6	A₁	1316	1186	11.07
7	A₁	1157	1043	15.29
8	A₁	888	800	13.90
9	A₁	721	650	32.71
10	A₁	507	457	0.14
11	A₁	314	283	4.55
12	A₂	1048	945	0.00
13	A₂	622	560	0.00
14	A₂	276	249	0.00
15	B₁	1129	1018	1.23
16	B₁	915	825	104.86
17	B₁	775	698	6.75
18	B₁	589	531	0.00
19	B₁	324	292	1.09
20	B₁	166	150	0.86
21	B₂	3439	3100	4.27
22	B₂	1816	1637	60.09
23	B₂	1631	1470	73.45
24	B₂	1381	1244	16.22
25	B₂	1357	1224	7.68
26	B₂	1275	1149	3.34
27	B₂	1072	966	138.75
28	B₂	608	548	6.21
29	B₂	523	472	0.73
30	B₂	289	260	0.31

Atom	y (Å)	z (Å)
C1	0.000	0.731
C2	1.212	0.016
C3	-1.212	0.016
C4	1.227	-1.389
C5	-1.227	-1.389
C6	0.000	-2.088
F7	0.000	2.089
F8	2.382	0.710
F9	-2.382	0.710
H10	2.171	-1.902
H11	-2.171	-1.902
H12	0.000	-3.164

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4071	1.4071	2.4501	2.4501	2.8196	1.3580	2.3824	2.3824	3.4134	3.4134	3.8950
C2	1.4071		2.4232	1.4052	2.8146	2.4280	2.4015	1.3610	3.6604	2.1450	3.8890	3.4025
C3	1.4071	2.4232		2.8146	1.4052	2.4280	2.4015	3.6604	1.3610	3.8890	2.1450	3.4025
C4	2.4501	1.4052	2.8146		2.4544	1.4123	3.6887	2.3961	4.1756	1.0746	3.4370	2.1574
C5	2.4501	2.8146	1.4052	2.4544		1.4123	3.6887	4.1756	2.3961	3.4370	1.0746	2.1574
C6	2.8196	2.4280	2.4280	1.4123	1.4123		4.1775	3.6750	3.6750	2.1792	2.1792	1.0754
F7	1.3580	2.4015	2.4015	3.6887	3.6887	4.1775		2.7528	2.7528	4.5441	4.5441	5.2529
F8	2.3824	1.3610	3.6604	2.3961	4.1756	3.6750	2.7528		4.7647	2.6210	5.2498	4.5476
F9	2.3824	3.6604	1.3610	4.1756	2.3961	3.6750	2.7528	4.7647		5.2498	2.6210	4.5476
H10	3.4134	2.1450	3.8890	1.0746	3.4370	2.1792	4.5441	2.6210	5.2498		4.3425	2.5109
H11	3.4134	3.8890	2.1450	3.4370	1.0746	2.1792	4.5441	5.2498	2.6210	4.3425		2.5109
H12	3.8950	3.4025	3.4025	2.1574	2.1574	1.0754	5.2529	4.5476	4.5476	2.5109	2.5109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.198	C1	C2	F8	118.773
C1	C3	C5	121.198	C1	C3	F9	118.773
C2	C1	C3	118.873	C2	C1	F7	120.563
C2	C4	C6	119.029	C2	C4	H10	119.163
C3	C1	F7	120.563	C3	C5	C6	119.029
C3	C5	H11	119.163	C4	C2	F8	120.029
C4	C6	C5	120.674	C4	C6	H12	119.663
C5	C3	F9	120.029	C5	C6	H12	119.663
C6	C4	H10	121.808	C6	C5	H11	121.808

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

using model chemistry: HF/CEP-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	0.224
2	C	0.098
3	C	0.098
4	C	-0.143
5	C	-0.143
6	C	-0.264
7	F	-0.221
8	F	-0.245
9	F	-0.245
10	H	0.290
11	H	0.290
12	H	0.261

<r²>	234.261
(<r²>)^1/2	15.306

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

using model chemistry: HF/CEP-31G

States and conformations

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