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	hartrees
Energy at 0K	-530.042084
Energy at 298.15K	-530.045438
HF Energy	-530.042084
Nuclear repulsion energy	428.790029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3131	0.33
2	A₁	3118	3111	3.83
3	A₁	1578	1574	0.93
4	A₁	1475	1472	163.52
5	A₁	1268	1264	115.63
6	A₁	1189	1186	18.45
7	A₁	1052	1050	13.07
8	A₁	813	811	12.22
9	A₁	672	670	25.70
10	A₁	470	469	0.15
11	A₁	297	296	1.21
12	A₂	819	817	0.00
13	A₂	544	542	0.00
14	A₂	239	238	0.00
15	B₁	855	852	0.03
16	B₁	725	723	70.01
17	B₁	560	558	0.17
18	B₁	317	316	0.25
19	B₁	269	269	0.29
20	B₁	124	124	0.07
21	B₂	3133	3125	1.12
22	B₂	1574	1570	64.47
23	B₂	1459	1455	78.32
24	B₂	1304	1301	0.38
25	B₂	1225	1222	42.16
26	B₂	1156	1153	2.06
27	B₂	986	983	152.53
28	B₂	564	563	3.25
29	B₂	493	492	2.44
30	B₂	273	272	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.729
C2	1.209	0.015
C3	-1.209	0.015
C4	1.219	-1.382
C5	-1.219	-1.382
C6	0.000	-2.074
F7	0.000	2.075
F8	2.368	0.709
F9	-2.368	0.709
H10	2.174	-1.902
H11	-2.174	-1.902
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4041	1.4041	2.4371	2.4371	2.8029	1.3466	2.3679	2.3679	3.4127	3.4127	3.8908
C2	1.4041		2.4188	1.3972	2.8014	2.4143	2.3887	1.3503	3.6439	2.1464	3.8887	3.3998
C3	1.4041	2.4188		2.8014	1.3972	2.4143	2.3887	3.6439	1.3503	3.8887	2.1464	3.3998
C4	2.4371	1.3972	2.8014		2.4374	1.4016	3.6656	2.3860	4.1516	1.0876	3.4320	2.1575
C5	2.4371	2.8014	1.3972	2.4374		1.4016	3.6656	4.1516	2.3860	3.4320	1.0876	2.1575
C6	2.8029	2.4143	2.4143	1.4016	1.4016		4.1494	3.6543	3.6543	2.1805	2.1805	1.0879
F7	1.3466	2.3887	2.3887	3.6656	3.6656	4.1494		2.7335	2.7335	4.5327	4.5327	5.2373
F8	2.3679	1.3503	3.6439	2.3860	4.1516	3.6543	2.7335		4.7356	2.6187	5.2388	4.5381
F9	2.3679	3.6439	1.3503	4.1516	2.3860	3.6543	2.7335	4.7356		5.2388	2.6187	4.5381
H10	3.4127	2.1464	3.8887	1.0876	3.4320	2.1805	4.5327	2.6187	5.2388		4.3473	2.5124
H11	3.4127	3.8887	2.1464	3.4320	1.0876	2.1805	4.5327	5.2388	2.6187	4.3473		2.5124
H12	3.8908	3.3998	3.3998	2.1575	2.1575	1.0879	5.2373	4.5381	4.5381	2.5124	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.915	C1	C2	F8	118.543
C1	C3	C5	120.915	C1	C3	F9	118.543
C2	C1	C3	118.934	C2	C1	F7	120.533
C2	C4	C6	119.220	C2	C4	H10	118.970
C3	C1	F7	120.533	C3	C5	C6	119.220
C3	C5	H11	118.970	C4	C2	F8	120.543
C4	C6	C5	120.797	C4	C6	H12	119.602
C5	C3	F9	120.543	C5	C6	H12	119.602
C6	C4	H10	121.810	C6	C5	H11	121.810

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

using model chemistry: BLYP/TZVP

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	0.062
2	C	0.194
3	C	0.194
4	C	-0.161
5	C	-0.161
6	C	-0.051
7	F	-0.147
8	F	-0.162
9	F	-0.162
10	H	0.136
11	H	0.136
12	H	0.123

<r²>	294.314
(<r²>)^1/2	17.156

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

using model chemistry: BLYP/TZVP

States and conformations

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