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	hartrees
Energy at 0K	-526.465809
Energy at 298.15K	-526.469942
HF Energy	-526.168622
Nuclear repulsion energy	429.284910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3111	0.01
2	A₁	3242	3086	2.43
3	A₁	1646	1567	8.78
4	A₁	1566	1490	113.76
5	A₁	1367	1302	26.79
6	A₁	1287	1225	17.01
7	A₁	1099	1047	9.33
8	A₁	867	825	7.24
9	A₁	699	665	16.55
10	A₁	496	473	0.05
11	A₁	296	282	1.84
12	A₂	955	909	0.00
13	A₂	627	597	0.00
14	A₂	268	256	0.00
15	B₁	1018	969	5.45
16	B₁	838	798	68.11
17	B₁	771	734	28.71
18	B₁	585	557	0.00
19	B₁	334	318	0.00
20	B₁	161	153	0.22
21	B₂	3262	3105	0.27
22	B₂	1647	1568	56.67
23	B₂	1535	1462	43.99
24	B₂	1335	1271	0.04
25	B₂	1308	1246	24.57
26	B₂	1231	1172	0.35
27	B₂	1047	996	73.29
28	B₂	583	555	2.86
29	B₂	508	484	0.20
30	B₂	267	254	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.715
C2	1.205	0.012
C3	-1.205	0.012
C4	1.210	-1.379
C5	-1.210	-1.379
C6	0.000	-2.076
F7	0.000	2.076
F8	2.373	0.714
F9	-2.373	0.714
H10	2.159	-1.894
H11	-2.159	-1.894
H12	0.000	-3.158

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3953	1.3953	2.4188	2.4188	2.7915	1.3605	2.3727	2.3727	3.3868	3.3868	3.8733
C2	1.3953		2.4102	1.3911	2.7870	2.4109	2.3900	1.3623	3.6459	2.1315	3.8664	3.3912
C3	1.3953	2.4102		2.7870	1.3911	2.4109	2.3900	3.6459	1.3623	3.8664	2.1315	3.3912
C4	2.4188	1.3911	2.7870		2.4197	1.3963	3.6607	2.3943	4.1491	1.0797	3.4078	2.1512
C5	2.4188	2.7870	1.3911	2.4197		1.3963	3.6607	4.1491	2.3943	3.4078	1.0797	2.1512
C6	2.7915	2.4109	2.4109	1.3963	1.3963		4.1521	3.6624	3.6624	2.1664	2.1664	1.0818
F7	1.3605	2.3900	2.3900	3.6607	3.6607	4.1521		2.7359	2.7359	4.5191	4.5191	5.2338
F8	2.3727	1.3623	3.6459	2.3943	4.1491	3.6624	2.7359		4.7454	2.6168	5.2284	4.5409
F9	2.3727	3.6459	1.3623	4.1491	2.3943	3.6624	2.7359	4.7454		5.2284	2.6168	4.5409
H10	3.3868	2.1315	3.8664	1.0797	3.4078	2.1664	4.5191	2.6168	5.2284		4.3176	2.5015
H11	3.3868	3.8664	2.1315	3.4078	1.0797	2.1664	4.5191	5.2284	2.6168	4.3176		2.5015
H12	3.8733	3.3912	3.3912	2.1512	2.1512	1.0818	5.2338	4.5409	4.5409	2.5015	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.468	C1	C2	F8	118.719
C1	C3	C5	120.468	C1	C3	F9	118.719
C2	C1	C3	119.457	C2	C1	F7	120.271
C2	C4	C6	119.750	C2	C4	H10	118.690
C3	C1	F7	120.271	C3	C5	C6	119.750
C3	C5	H11	118.690	C4	C2	F8	120.813
C4	C6	C5	120.107	C4	C6	H12	119.947
C5	C3	F9	120.813	C5	C6	H12	119.947
C6	C4	H10	121.560	C6	C5	H11	121.560

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

using model chemistry: B2PLYP=FULL/3-21G

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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