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	hartrees
Energy at 0K	-529.844917
Energy at 298.15K	-529.848321
HF Energy	-529.844917
Nuclear repulsion energy	430.868174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3120	0.62
2	A₁	3144	3099	4.27
3	A₁	1605	1582	0.46
4	A₁	1501	1480	190.28
5	A₁	1292	1273	107.03
6	A₁	1213	1196	22.96
7	A₁	1064	1049	12.39
8	A₁	822	810	12.24
9	A₁	684	674	25.00
10	A₁	476	469	0.15
11	A₁	305	301	1.19
12	A₂	819	807	0.00
13	A₂	550	542	0.00
14	A₂	239	235	0.00
15	B₁	856	844	0.00
16	B₁	724	713	69.39
17	B₁	566	558	0.22
18	B₁	314	309	0.15
19	B₁	264	260	0.54
20	B₁	120	118	0.04
21	B₂	3160	3114	1.94
22	B₂	1601	1578	73.69
23	B₂	1476	1455	86.52
24	B₂	1332	1313	0.72
25	B₂	1240	1222	44.32
26	B₂	1162	1146	2.40
27	B₂	1006	991	151.97
28	B₂	572	564	2.80
29	B₂	500	493	2.41
30	B₂	282	277	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.202	0.014
C3	-1.202	0.014
C4	1.214	-1.377
C5	-1.214	-1.377
C6	0.000	-2.065
F7	0.000	2.069
F8	2.360	0.706
F9	-2.360	0.706
H10	2.168	-1.895
H11	-2.168	-1.895
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3975	1.3975	2.4279	2.4279	2.7912	1.3431	2.3601	2.3601	3.4013	3.4013	3.8770
C2	1.3975		2.4047	1.3903	2.7879	2.4016	2.3812	1.3488	3.6289	2.1391	3.8731	3.3855
C3	1.3975	2.4047		2.7879	1.3903	2.4016	2.3812	3.6289	1.3488	3.8731	2.1391	3.3855
C4	2.4279	1.3903	2.7879		2.4284	1.3959	3.6533	2.3769	4.1366	1.0854	3.4214	2.1501
C5	2.4279	2.7879	1.3903	2.4284		1.3959	3.6533	4.1366	2.3769	3.4214	1.0854	2.1501
C6	2.7912	2.4016	2.4016	1.3959	1.3959		4.1343	3.6399	3.6399	2.1744	2.1744	1.0858
F7	1.3431	2.3812	2.3812	3.6533	3.6533	4.1343		2.7254	2.7254	4.5182	4.5182	5.2202
F8	2.3601	1.3488	3.6289	2.3769	4.1366	3.6399	2.7254		4.7199	2.6082	5.2217	4.5217
F9	2.3601	3.6289	1.3488	4.1366	2.3769	3.6399	2.7254	4.7199		5.2217	2.6082	4.5217
H10	3.4013	2.1391	3.8731	1.0854	3.4214	2.1744	4.5182	2.6082	5.2217		4.3355	2.5053
H11	3.4013	3.8731	2.1391	3.4214	1.0854	2.1744	4.5182	5.2217	2.6082	4.3355		2.5053
H12	3.8770	3.3855	3.3855	2.1501	2.1501	1.0858	5.2202	4.5217	4.5217	2.5053	2.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.129	C1	C2	F8	118.481
C1	C3	C5	121.129	C1	C3	F9	118.481
C2	C1	C3	118.717	C2	C1	F7	120.641
C2	C4	C6	119.074	C2	C4	H10	119.026
C3	C1	F7	120.641	C3	C5	C6	119.074
C3	C5	H11	119.026	C4	C2	F8	120.390
C4	C6	C5	120.876	C4	C6	H12	119.562
C5	C3	F9	120.390	C5	C6	H12	119.562
C6	C4	H10	121.901	C6	C5	H11	121.901

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

using model chemistry: B97D3/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	0.067
2	C	0.193
3	C	0.193
4	C	-0.153
5	C	-0.153
6	C	-0.052
7	F	-0.139
8	F	-0.152
9	F	-0.152
10	H	0.122
11	H	0.122
12	H	0.106

<r²>	291.377
(<r²>)^1/2	17.070

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

using model chemistry: B97D3/TZVP

States and conformations

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