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	hartrees
Energy at 0K	-529.209688
Energy at 298.15K	-529.213485
HF Energy	-528.911003
Nuclear repulsion energy	426.363461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3268	0.41
2	A₁	3242	3242	4.10
3	A₁	1666	1666	2.56
4	A₁	1553	1553	104.72
5	A₁	1331	1331	47.17
6	A₁	1250	1250	12.40
7	A₁	1096	1096	10.41
8	A₁	846	846	9.57
9	A₁	681	681	23.54
10	A₁	484	484	0.07
11	A₁	292	292	2.56
12	A₂	897	897	0.00
13	A₂	559	559	0.00
14	A₂	254	254	0.00
15	B₁	960	960	0.64
16	B₁	786	786	88.43
17	B₁	616	616	0.00
18	B₁	542	542	0.03
19	B₁	294	294	0.56
20	B₁	152	152	0.47
21	B₂	3261	3261	0.52
22	B₂	1666	1666	43.99
23	B₂	1528	1528	50.43
24	B₂	1374	1374	0.00
25	B₂	1288	1288	21.43
26	B₂	1220	1220	1.36
27	B₂	1013	1013	96.85
28	B₂	575	575	4.33
29	B₂	497	497	0.61
30	B₂	265	265	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.720
C2	1.208	0.010
C3	-1.208	0.010
C4	1.219	-1.387
C5	-1.219	-1.387
C6	0.000	-2.083
F7	0.000	2.090
F8	2.386	0.715
F9	-2.386	0.715
H10	2.170	-1.904
H11	-2.170	-1.904
H12	0.000	-3.167

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4012	1.4012	2.4345	2.4345	2.8031	1.3701	2.3861	2.3861	3.4054	3.4054	3.8867
C2	1.4012		2.4157	1.3973	2.8002	2.4164	2.4055	1.3730	3.6624	2.1422	3.8827	3.3984
C3	1.4012	2.4157		2.8002	1.3973	2.4164	2.4055	3.6624	1.3730	3.8827	2.1422	3.3984
C4	2.4345	1.3973	2.8002		2.4377	1.4034	3.6849	2.4044	4.1730	1.0828	3.4284	2.1567
C5	2.4345	2.8002	1.3973	2.4377		1.4034	3.6849	4.1730	2.4044	3.4284	1.0828	2.1567
C6	2.8031	2.4164	2.4164	1.4034	1.4034		4.1731	3.6770	3.6770	2.1778	2.1778	1.0836
F7	1.3701	2.4055	2.4055	3.6849	3.6849	4.1731		2.7542	2.7542	4.5458	4.5458	5.2568
F8	2.3861	1.3730	3.6624	2.4044	4.1730	3.6770	2.7542		4.7722	2.6275	5.2554	4.5561
F9	2.3861	3.6624	1.3730	4.1730	2.4044	3.6770	2.7542	4.7722		5.2554	2.6275	4.5561
H10	3.4054	2.1422	3.8827	1.0828	3.4284	2.1778	4.5458	2.6275	5.2554		4.3409	2.5110
H11	3.4054	3.8827	2.1422	3.4284	1.0828	2.1778	4.5458	5.2554	2.6275	4.3409		2.5110
H12	3.8867	3.3984	3.3984	2.1567	2.1567	1.0836	5.2568	4.5561	4.5561	2.5110	2.5110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.907	C1	C2	F8	118.657
C1	C3	C5	120.907	C1	C3	F9	118.657
C2	C1	C3	119.087	C2	C1	F7	120.456
C2	C4	C6	119.264	C2	C4	H10	118.946
C3	C1	F7	120.456	C3	C5	C6	119.264
C3	C5	H11	118.946	C4	C2	F8	120.437
C4	C6	C5	120.572	C4	C6	H12	119.714
C5	C3	F9	120.437	C5	C6	H12	119.714
C6	C4	H10	121.791	C6	C5	H11	121.791

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

using model chemistry: B2PLYP/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	0.264
2	C	0.297
3	C	0.297
4	C	-0.151
5	C	-0.151
6	C	-0.135
7	F	-0.308
8	F	-0.326
9	F	-0.326
10	H	0.184
11	H	0.184
12	H	0.170

<r²>	297.081
(<r²>)^1/2	17.236

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

using model chemistry: B2PLYP/6-31G

States and conformations

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