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	hartrees
Energy at 0K	-529.508311
Energy at 298.15K	-529.512115
HF Energy	-529.078034
Nuclear repulsion energy	431.282339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3109	0.11
2	A₁	3244	3089	3.46
3	A₁	1671	1592	0.01
4	A₁	1559	1485	199.69
5	A₁	1332	1268	91.26
6	A₁	1252	1192	20.88
7	A₁	1087	1035	12.19
8	A₁	838	798	12.63
9	A₁	698	665	25.38
10	A₁	483	460	0.15
11	A₁	302	288	1.63
12	A₂	873	831	0.00
13	A₂	564	537	0.00
14	A₂	251	239	0.00
15	B₁	938	894	0.41
16	B₁	765	728	83.25
17	B₁	591	563	0.41
18	B₁	530	505	0.11
19	B₁	299	285	0.00
20	B₁	151	144	0.27
21	B₂	3259	3104	0.40
22	B₂	1667	1587	80.80
23	B₂	1524	1451	85.71
24	B₂	1376	1311	0.19
25	B₂	1277	1216	43.50
26	B₂	1188	1132	2.97
27	B₂	1032	983	144.29
28	B₂	579	551	3.40
29	B₂	504	480	1.79
30	B₂	274	261	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.203	0.015
C3	-1.203	0.015
C4	1.216	-1.377
C5	-1.216	-1.377
C6	0.000	-2.067
F7	0.000	2.065
F8	2.354	0.709
F9	-2.354	0.709
H10	2.168	-1.893
H11	-2.168	-1.893
H12	0.000	-3.150

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3963	1.3963	2.4278	2.4278	2.7916	1.3400	2.3536	2.3536	3.3983	3.3983	3.8744
C2	1.3963		2.4052	1.3919	2.7905	2.4044	2.3764	1.3439	3.6232	2.1378	3.8727	3.3856
C3	1.3963	2.4052		2.7905	1.3919	2.4044	2.3764	3.6232	1.3439	3.8727	2.1378	3.3856
C4	2.4278	1.3919	2.7905		2.4321	1.3983	3.6499	2.3755	4.1341	1.0825	3.4228	2.1500
C5	2.4278	2.7905	1.3919	2.4321		1.3983	3.6499	4.1341	2.3755	3.4228	1.0825	2.1500
C6	2.7916	2.4044	2.4044	1.3983	1.3983		4.1316	3.6392	3.6392	2.1747	2.1747	1.0828
F7	1.3400	2.3764	2.3764	3.6499	3.6499	4.1316		2.7162	2.7162	4.5120	4.5120	5.2145
F8	2.3536	1.3439	3.6232	2.3755	4.1341	3.6392	2.7162		4.7072	2.6078	5.2162	4.5197
F9	2.3536	3.6232	1.3439	4.1341	2.3755	3.6392	2.7162	4.7072		5.2162	2.6078	4.5197
H10	3.3983	2.1378	3.8727	1.0825	3.4228	2.1747	4.5120	2.6078	5.2162		4.3355	2.5060
H11	3.3983	3.8727	2.1378	3.4228	1.0825	2.1747	4.5120	5.2162	2.6078	4.3355		2.5060
H12	3.8744	3.3856	3.3856	2.1500	2.1500	1.0828	5.2145	4.5197	4.5197	2.5060	2.5060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.096	C1	C2	F8	118.382
C1	C3	C5	121.096	C1	C3	F9	118.382
C2	C1	C3	118.915	C2	C1	F7	120.542
C2	C4	C6	119.026	C2	C4	H10	119.009
C3	C1	F7	120.542	C3	C5	C6	119.026
C3	C5	H11	119.009	C4	C2	F8	120.521
C4	C6	C5	120.840	C4	C6	H12	119.580
C5	C3	F9	120.521	C5	C6	H12	119.580
C6	C4	H10	121.964	C6	C5	H11	121.964

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

using model chemistry: B2PLYP/6-31+G**

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	0.206
2	C	0.236
3	C	0.236
4	C	0.005
5	C	0.005
6	C	-0.129
7	F	-0.348
8	F	-0.350
9	F	-0.350
10	H	0.166
11	H	0.166
12	H	0.156

<r²>	291.333
(<r²>)^1/2	17.068

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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