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	hartrees
Energy at 0K	-529.939125
Energy at 298.15K	-529.942804
HF Energy	-529.939125
Nuclear repulsion energy	433.852043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3110	0.00
2	A₁	3205	3091	2.91
3	A₁	1665	1606	0.12
4	A₁	1557	1501	218.77
5	A₁	1336	1289	84.72
6	A₁	1263	1218	29.08
7	A₁	1087	1049	11.89
8	A₁	841	811	12.78
9	A₁	707	681	23.86
10	A₁	486	469	0.16
11	A₁	310	299	1.45
12	A₂	861	830	0.00
13	A₂	576	556	0.00
14	A₂	249	240	0.00
15	B₁	898	866	0.01
16	B₁	756	729	75.83
17	B₁	601	580	0.24
18	B₁	357	344	0.33
19	B₁	291	280	0.24
20	B₁	135	130	0.09
21	B₂	3220	3105	0.26
22	B₂	1661	1602	83.66
23	B₂	1520	1466	95.07
24	B₂	1353	1304	0.55
25	B₂	1275	1230	42.11
26	B₂	1182	1140	3.32
27	B₂	1045	1008	145.16
28	B₂	586	565	2.52
29	B₂	511	493	2.02
30	B₂	283	273	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.197	0.016
C3	-1.197	0.016
C4	1.208	-1.368
C5	-1.208	-1.368
C6	0.000	-2.054
F7	0.000	2.053
F8	2.341	0.702
F9	-2.341	0.702
H10	2.159	-1.885
H11	-2.159	-1.885
H12	0.000	-3.137

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3901	1.3901	2.4148	2.4148	2.7767	1.3296	2.3408	2.3408	3.3860	3.3860	3.8598
C2	1.3901		2.3943	1.3843	2.7752	2.3913	2.3621	1.3333	3.6037	2.1311	3.8577	3.3728
C3	1.3901	2.3943		2.7752	1.3843	2.3913	2.3621	3.6037	1.3333	3.8577	2.1311	3.3728
C4	2.4148	1.3843	2.7752		2.4163	1.3892	3.6276	2.3593	4.1083	1.0827	3.4070	2.1421
C5	2.4148	2.7752	1.3843	2.4163		1.3892	3.6276	4.1083	2.3593	3.4070	1.0827	2.1421
C6	2.7767	2.3913	2.3913	1.3892	1.3892		4.1064	3.6156	3.6156	2.1659	2.1659	1.0831
F7	1.3296	2.3621	2.3621	3.6276	3.6276	4.1064		2.7025	2.7025	4.4910	4.4910	5.1895
F8	2.3408	1.3333	3.6037	2.3593	4.1083	3.6156	2.7025		4.6815	2.5933	5.1907	4.4960
F9	2.3408	3.6037	1.3333	4.1083	2.3593	3.6156	2.7025	4.6815		5.1907	2.5933	4.4960
H10	3.3860	2.1311	3.8577	1.0827	3.4070	2.1659	4.4910	2.5933	5.1907		4.3187	2.4959
H11	3.3860	3.8577	2.1311	3.4070	1.0827	2.1659	4.4910	5.1907	2.5933	4.3187		2.4959
H12	3.8598	3.3728	3.3728	2.1421	2.1421	1.0831	5.1895	4.4960	4.4960	2.4959	2.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.007	C1	C2	F8	118.509
C1	C3	C5	121.007	C1	C3	F9	118.509
C2	C1	C3	118.896	C2	C1	F7	120.552
C2	C4	C6	119.128	C2	C4	H10	118.992
C3	C1	F7	120.552	C3	C5	C6	119.128
C3	C5	H11	118.992	C4	C2	F8	120.484
C4	C6	C5	120.834	C4	C6	H12	119.583
C5	C3	F9	120.484	C5	C6	H12	119.583
C6	C4	H10	121.880	C6	C5	H11	121.880

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

using model chemistry: B3PW91/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	0.073
2	C	0.207
3	C	0.207
4	C	-0.187
5	C	-0.187
6	C	-0.071
7	F	-0.151
8	F	-0.164
9	F	-0.164
10	H	0.151
11	H	0.151
12	H	0.135

<r²>	287.718
(<r²>)^1/2	16.962

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

using model chemistry: B3PW91/TZVP

States and conformations

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