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	hartrees
Energy at 0K	-529.981348
Energy at 298.15K	-529.985033
HF Energy	-529.981348
Nuclear repulsion energy	428.539063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3120	1.10
2	A₁	3111	3099	4.55
3	A₁	1581	1575	1.00
4	A₁	1476	1471	167.47
5	A₁	1269	1264	97.00
6	A₁	1191	1186	19.81
7	A₁	1047	1043	12.59
8	A₁	808	805	12.05
9	A₁	671	668	24.24
10	A₁	467	465	0.09
11	A₁	293	292	1.16
12	A₂	845	841	0.00
13	A₂	556	554	0.00
14	A₂	244	244	0.00
15	B₁	914	911	0.52
16	B₁	740	737	66.78
17	B₁	649	646	3.14
18	B₁	529	527	0.09
19	B₁	292	291	0.03
20	B₁	145	145	0.17
21	B₂	3126	3114	2.64
22	B₂	1577	1571	61.43
23	B₂	1456	1450	73.32
24	B₂	1308	1303	0.29
25	B₂	1221	1217	41.09
26	B₂	1147	1142	1.12
27	B₂	988	984	139.24
28	B₂	560	558	3.26
29	B₂	489	487	1.94
30	B₂	265	264	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.729
C2	1.211	0.016
C3	-1.211	0.016
C4	1.220	-1.383
C5	-1.220	-1.383
C6	0.000	-2.078
F7	0.000	2.076
F8	2.368	0.711
F9	-2.368	0.711
H10	2.176	-1.902
H11	-2.176	-1.902
H12	0.000	-3.167

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4054	1.4054	2.4393	2.4393	2.8068	1.3467	2.3680	2.3680	3.4146	3.4146	3.8956
C2	1.4054		2.4217	1.3990	2.8043	2.4182	2.3897	1.3500	3.6457	2.1470	3.8924	3.4047
C3	1.4054	2.4217		2.8043	1.3990	2.4182	2.3897	3.6457	1.3500	3.8924	2.1470	3.4047
C4	2.4393	1.3990	2.8043		2.4393	1.4034	3.6679	2.3885	4.1541	1.0883	3.4354	2.1603
C5	2.4393	2.8043	1.3990	2.4393		1.4034	3.6679	4.1541	2.3885	3.4354	1.0883	2.1603
C6	2.8068	2.4182	2.4182	1.4034	1.4034		4.1534	3.6583	3.6583	2.1835	2.1835	1.0889
F7	1.3467	2.3897	2.3897	3.6679	3.6679	4.1534		2.7331	2.7331	4.5343	4.5343	5.2423
F8	2.3680	1.3500	3.6457	2.3885	4.1541	3.6583	2.7331		4.7359	2.6200	5.2420	4.5433
F9	2.3680	3.6457	1.3500	4.1541	2.3885	3.6583	2.7331	4.7359		5.2420	2.6200	4.5433
H10	3.4146	2.1470	3.8924	1.0883	3.4354	2.1835	4.5343	2.6200	5.2420		4.3528	2.5170
H11	3.4146	3.8924	2.1470	3.4354	1.0883	2.1835	4.5343	5.2420	2.6200	4.3528		2.5170
H12	3.8956	3.4047	3.4047	2.1603	2.1603	1.0889	5.2423	4.5433	4.5433	2.5170	2.5170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.871	C1	C2	F8	118.487
C1	C3	C5	120.871	C1	C3	F9	118.487
C2	C1	C3	118.979	C2	C1	F7	120.511
C2	C4	C6	119.288	C2	C4	H10	118.821
C3	C1	F7	120.511	C3	C5	C6	119.288
C3	C5	H11	118.821	C4	C2	F8	120.642
C4	C6	C5	120.703	C4	C6	H12	119.649
C5	C3	F9	120.642	C5	C6	H12	119.649
C6	C4	H10	121.891	C6	C5	H11	121.891

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

using model chemistry: BLYP/6-311G**

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	0.151
2	C	0.191
3	C	0.191
4	C	-0.106
5	C	-0.106
6	C	-0.081
7	F	-0.179
8	F	-0.193
9	F	-0.193
10	H	0.110
11	H	0.110
12	H	0.104

<r²>	294.091
(<r²>)^1/2	17.149

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

using model chemistry: BLYP/6-311G**

States and conformations

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