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	hartrees
Energy at 0K	-529.411808
Energy at 298.15K	-529.415556
HF Energy	-529.411808
Nuclear repulsion energy	429.280720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3139	0.15
2	A₁	3136	3117	3.30
3	A₁	1624	1614	0.07
4	A₁	1511	1502	203.24
5	A₁	1294	1287	61.32
6	A₁	1223	1216	27.56
7	A₁	1047	1041	10.09
8	A₁	806	802	12.09
9	A₁	685	681	20.48
10	A₁	464	462	0.09
11	A₁	292	290	0.93
12	A₂	853	848	0.00
13	A₂	572	568	0.00
14	A₂	246	245	0.00
15	B₁	928	922	1.15
16	B₁	751	746	46.55
17	B₁	683	679	9.23
18	B₁	537	534	0.06
19	B₁	301	299	0.10
20	B₁	148	147	0.10
21	B₂	3151	3133	1.12
22	B₂	1619	1610	71.89
23	B₂	1471	1463	79.63
24	B₂	1377	1369	0.54
25	B₂	1224	1217	37.33
26	B₂	1123	1117	1.79
27	B₂	1012	1006	119.48
28	B₂	559	556	2.02
29	B₂	489	486	1.64
30	B₂	259	257	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.731
C2	1.212	0.017
C3	-1.212	0.017
C4	1.221	-1.383
C5	-1.221	-1.383
C6	0.000	-2.078
F7	0.000	2.072
F8	2.363	0.712
F9	-2.363	0.712
H10	2.187	-1.906
H11	-2.187	-1.906
H12	0.000	-3.176

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4066	1.4066	2.4418	2.4418	2.8092	1.3412	2.3628	2.3628	3.4256	3.4256	3.9077
C2	1.4066		2.4237	1.4005	2.8071	2.4203	2.3860	1.3442	3.6414	2.1558	3.9047	3.4158
C3	1.4066	2.4237		2.8071	1.4005	2.4203	2.3860	3.6414	1.3442	3.9047	2.1558	3.4158
C4	2.4418	1.4005	2.8071		2.4420	1.4047	3.6652	2.3859	4.1511	1.0978	3.4474	2.1693
C5	2.4418	2.8071	1.4005	2.4420		1.4047	3.6652	4.1511	2.3859	3.4474	1.0978	2.1693
C6	2.8092	2.4203	2.4203	1.4047	1.4047		4.1504	3.6557	3.6557	2.1934	2.1934	1.0986
F7	1.3412	2.3860	2.3860	3.6652	3.6652	4.1504		2.7266	2.7266	4.5395	4.5395	5.2489
F8	2.3628	1.3442	3.6414	2.3859	4.1511	3.6557	2.7266		4.7254	2.6232	5.2485	4.5497
F9	2.3628	3.6414	1.3442	4.1511	2.3859	3.6557	2.7266	4.7254		5.2485	2.6232	4.5497
H10	3.4256	2.1558	3.9047	1.0978	3.4474	2.1934	4.5395	2.6232	5.2485		4.3732	2.5290
H11	3.4256	3.9047	2.1558	3.4474	1.0978	2.1934	4.5395	5.2485	2.6232	4.3732		2.5290
H12	3.9077	3.4158	3.4158	2.1693	2.1693	1.0986	5.2489	4.5497	4.5497	2.5290	2.5290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.885	C1	C2	F8	118.381
C1	C3	C5	120.885	C1	C3	F9	118.381
C2	C1	C3	118.979	C2	C1	F7	120.510
C2	C4	C6	119.259	C2	C4	H10	118.785
C3	C1	F7	120.510	C3	C5	C6	119.259
C3	C5	H11	118.785	C4	C2	F8	120.735
C4	C6	C5	120.734	C4	C6	H12	119.633
C5	C3	F9	120.735	C5	C6	H12	119.633
C6	C4	H10	121.956	C6	C5	H11	121.956

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.096
2	C	0.105
3	C	0.105
4	C	0.000
5	C	0.000
6	C	0.041
7	F	-0.111
8	F	-0.121
9	F	-0.121
10	H	0.005
11	H	0.005
12	H	-0.003

<r²>	292.621
(<r²>)^1/2	17.106

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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