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	hartrees
Energy at 0K	-529.847474
Energy at 298.15K	-529.851436
HF Energy	-529.847474
Nuclear repulsion energy	433.159684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3104	0.00
2	A₁	3241	3084	3.25
3	A₁	1691	1609	0.05
4	A₁	1579	1503	228.48
5	A₁	1349	1284	76.36
6	A₁	1276	1214	28.38
7	A₁	1092	1040	11.75
8	A₁	842	801	12.81
9	A₁	710	676	23.35
10	A₁	485	462	0.14
11	A₁	305	290	1.51
12	A₂	898	854	0.00
13	A₂	585	557	0.00
14	A₂	256	243	0.00
15	B₁	976	929	1.08
16	B₁	785	747	74.43
17	B₁	703	669	11.29
18	B₁	553	527	0.09
19	B₁	308	293	0.02
20	B₁	155	148	0.24
21	B₂	3256	3099	0.33
22	B₂	1687	1605	90.67
23	B₂	1534	1460	96.57
24	B₂	1379	1312	0.38
25	B₂	1283	1221	42.48
26	B₂	1184	1127	3.81
27	B₂	1052	1002	139.43
28	B₂	584	555	2.73
29	B₂	508	483	1.86
30	B₂	274	260	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.016
C3	-1.199	0.016
C4	1.212	-1.371
C5	-1.212	-1.371
C6	0.000	-2.059
F7	0.000	2.056
F8	2.343	0.705
F9	-2.343	0.705
H10	2.164	-1.888
H11	-2.164	-1.888
H12	0.000	-3.143

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3925	1.3925	2.4207	2.4207	2.7832	1.3316	2.3433	2.3433	3.3923	3.3923	3.8672
C2	1.3925		2.3983	1.3877	2.7820	2.3969	2.3658	1.3353	3.6087	2.1349	3.8652	3.3792
C3	1.3925	2.3983		2.7820	1.3877	2.3969	2.3658	3.6087	1.3353	3.8652	2.1349	3.3792
C4	2.4207	1.3877	2.7820		2.4242	1.3936	3.6350	2.3642	4.1171	1.0835	3.4159	2.1467
C5	2.4207	2.7820	1.3877	2.4242		1.3936	3.6350	4.1171	2.3642	3.4159	1.0835	2.1467
C6	2.7832	2.3969	2.3969	1.3936	1.3936		4.1148	3.6235	3.6235	2.1712	2.1712	1.0840
F7	1.3316	2.3658	2.3658	3.6350	3.6350	4.1148		2.7047	2.7047	4.4986	4.4986	5.1987
F8	2.3433	1.3353	3.6087	2.3642	4.1171	3.6235	2.7047		4.6864	2.5989	5.2001	4.5052
F9	2.3433	3.6087	1.3353	4.1171	2.3642	3.6235	2.7047	4.6864		5.2001	2.5989	4.5052
H10	3.3923	2.1349	3.8652	1.0835	3.4159	2.1712	4.4986	2.5989	5.2001		4.3289	2.5020
H11	3.3923	3.8652	2.1349	3.4159	1.0835	2.1712	4.4986	5.2001	2.5989	4.3289		2.5020
H12	3.8672	3.3792	3.3792	2.1467	2.1467	1.0840	5.1987	4.5052	4.5052	2.5020	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.087	C1	C2	F8	118.408
C1	C3	C5	121.087	C1	C3	F9	118.408
C2	C1	C3	118.896	C2	C1	F7	120.552
C2	C4	C6	119.037	C2	C4	H10	119.014
C3	C1	F7	120.552	C3	C5	C6	119.037
C3	C5	H11	119.014	C4	C2	F8	120.505
C4	C6	C5	120.856	C4	C6	H12	119.572
C5	C3	F9	120.505	C5	C6	H12	119.572
C6	C4	H10	121.949	C6	C5	H11	121.949

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

using model chemistry: mPW1PW91/6-31+G**

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	0.205
2	C	0.149
3	C	0.149
4	C	0.065
5	C	0.065
6	C	-0.212
7	F	-0.323
8	F	-0.324
9	F	-0.324
10	H	0.186
11	H	0.186
12	H	0.179

<r²>	288.608
(<r²>)^1/2	16.988

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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