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	hartrees
Energy at 0K	-528.591957
Energy at 298.15K	-528.595874
HF Energy	-527.270999
Nuclear repulsion energy	430.217924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3112	0.07
2	A₁	3244	3090	2.43
3	A₁	1682	1602	0.00
4	A₁	1569	1495	210.79
5	A₁	1339	1276	53.19
6	A₁	1264	1204	27.39
7	A₁	1077	1026	10.84
8	A₁	833	793	13.07
9	A₁	700	667	22.69
10	A₁	479	456	0.10
11	A₁	301	287	1.51
12	A₂	884	842	0.00
13	A₂	591	563	0.00
14	A₂	255	242	0.00
15	B₁	939	894	1.18
16	B₁	775	739	66.93
17	B₁	663	631	1.47
18	B₁	538	512	0.09
19	B₁	316	301	0.00
20	B₁	154	146	0.16
21	B₂	3261	3106	0.25
22	B₂	1679	1599	75.05
23	B₂	1521	1449	78.15
24	B₂	1482	1411	2.01
25	B₂	1270	1209	37.63
26	B₂	1164	1109	2.90
27	B₂	1039	990	122.38
28	B₂	575	548	2.33
29	B₂	500	477	1.17
30	B₂	271	258	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.211	0.019
C3	-1.211	0.019
C4	1.221	-1.382
C5	-1.221	-1.382
C6	0.000	-2.078
F7	0.000	2.067
F8	2.358	0.712
F9	-2.358	0.712
H10	2.184	-1.901
H11	-2.184	-1.901
H12	0.000	-3.173

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4044	1.4044	2.4397	2.4397	2.8087	1.3370	2.3580	2.3580	3.4197	3.4197	3.9034
C2	1.4044		2.4214	1.4003	2.8064	2.4214	2.3797	1.3405	3.6353	2.1525	3.8998	3.4136
C3	1.4044	2.4214		2.8064	1.4003	2.4214	2.3797	3.6353	1.3405	3.8998	2.1525	3.4136
C4	2.4397	1.4003	2.8064		2.4429	1.4062	3.6589	2.3823	4.1467	1.0937	3.4447	2.1682
C5	2.4397	2.8064	1.4003	2.4429		1.4062	3.6589	4.1467	2.3823	3.4447	1.0937	2.1682
C6	2.8087	2.4214	2.4214	1.4062	1.4062		4.1457	3.6533	3.6533	2.1909	2.1909	1.0947
F7	1.3370	2.3797	2.3797	3.6589	3.6589	4.1457		2.7196	2.7196	4.5298	4.5298	5.2404
F8	2.3580	1.3405	3.6353	2.3823	4.1467	3.6533	2.7196		4.7158	2.6192	5.2399	4.5447
F9	2.3580	3.6353	1.3405	4.1467	2.3823	3.6533	2.7196	4.7158		5.2399	2.6192	4.5447
H10	3.4197	2.1525	3.8998	1.0937	3.4447	2.1909	4.5298	2.6192	5.2399		4.3676	2.5271
H11	3.4197	3.8998	2.1525	3.4447	1.0937	2.1909	4.5298	5.2399	2.6192	4.3676		2.5271
H12	3.9034	3.4136	3.4136	2.1682	2.1682	1.0947	5.2404	4.5447	4.5447	2.5271	2.5271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.888	C1	C2	F8	118.399
C1	C3	C5	120.888	C1	C3	F9	118.399
C2	C1	C3	119.103	C2	C1	F7	120.448
C2	C4	C6	119.264	C2	C4	H10	118.811
C3	C1	F7	120.448	C3	C5	C6	119.264
C3	C5	H11	118.811	C4	C2	F8	120.713
C4	C6	C5	120.594	C4	C6	H12	119.703
C5	C3	F9	120.713	C5	C6	H12	119.703
C6	C4	H10	121.925	C6	C5	H11	121.925

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

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

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