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	hartrees
Energy at 0K	-529.895628
Energy at 298.15K	-529.899647
HF Energy	-529.895628
Nuclear repulsion energy	434.321284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3224	0.07
2	A₁	3206	3206	2.41
3	A₁	1707	1707	0.08
4	A₁	1592	1592	232.57
5	A₁	1358	1358	57.76
6	A₁	1287	1287	33.59
7	A₁	1089	1089	10.06
8	A₁	840	840	14.62
9	A₁	716	716	24.06
10	A₁	488	488	0.08
11	A₁	304	304	1.85
12	A₂	898	898	0.00
13	A₂	597	597	0.00
14	A₂	260	260	0.00
15	B₁	979	979	0.38
16	B₁	787	787	79.33
17	B₁	704	704	6.56
18	B₁	554	554	0.07
19	B₁	311	311	0.00
20	B₁	157	157	0.22
21	B₂	3215	3215	0.08
22	B₂	1707	1707	81.72
23	B₂	1544	1544	94.67
24	B₂	1342	1342	0.04
25	B₂	1284	1284	39.69
26	B₂	1176	1176	3.60
27	B₂	1063	1063	134.69
28	B₂	585	585	3.00
29	B₂	509	509	1.54
30	B₂	275	275	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.720
C2	1.196	0.016
C3	-1.196	0.016
C4	1.209	-1.369
C5	-1.209	-1.369
C6	0.000	-2.056
F7	0.000	2.049
F8	2.335	0.706
F9	-2.335	0.706
H10	2.162	-1.881
H11	-2.162	-1.881
H12	0.000	-3.138

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3881	1.3881	2.4137	2.4137	2.7766	1.3284	2.3346	2.3346	3.3824	3.3824	3.8586
C2	1.3881		2.3921	1.3846	2.7751	2.3924	2.3587	1.3315	3.5975	2.1285	3.8566	3.3732
C3	1.3881	2.3921		2.7751	1.3846	2.3924	2.3587	3.5975	1.3315	3.8566	2.1285	3.3732
C4	2.4137	1.3846	2.7751		2.4179	1.3908	3.6250	2.3606	4.1063	1.0819	3.4096	2.1431
C5	2.4137	2.7751	1.3846	2.4179		1.3908	3.6250	4.1063	2.3606	3.4096	1.0819	2.1431
C6	2.7766	2.3924	2.3924	1.3908	1.3908		4.1049	3.6168	3.6168	2.1690	2.1690	1.0821
F7	1.3284	2.3587	2.3587	3.6250	3.6250	4.1049		2.6931	2.6931	4.4851	4.4851	5.1870
F8	2.3346	1.3315	3.5975	2.3606	4.1063	3.6168	2.6931		4.6691	2.5929	5.1876	4.4978
F9	2.3346	3.5975	1.3315	4.1063	2.3606	3.6168	2.6931	4.6691		5.1876	2.5929	4.4978
H10	3.3824	2.1285	3.8566	1.0819	3.4096	2.1690	4.4851	2.5929	5.1876		4.3238	2.5009
H11	3.3824	3.8566	2.1285	3.4096	1.0819	2.1690	4.4851	5.1876	2.5929	4.3238		2.5009
H12	3.8586	3.3732	3.3732	2.1431	2.1431	1.0821	5.1870	4.4978	4.4978	2.5009	2.5009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.037	C1	C2	F8	118.267
C1	C3	C5	121.037	C1	C3	F9	118.267
C2	C1	C3	118.997	C2	C1	F7	120.501
C2	C4	C6	119.088	C2	C4	H10	118.794
C3	C1	F7	120.501	C3	C5	C6	119.088
C3	C5	H11	118.794	C4	C2	F8	120.696
C4	C6	C5	120.753	C4	C6	H12	119.624
C5	C3	F9	120.696	C5	C6	H12	119.624
C6	C4	H10	122.118	C6	C5	H11	122.118

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

using model chemistry: M06-2X/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	0.179
2	C	0.218
3	C	0.218
4	C	-0.151
5	C	-0.151
6	C	-0.117
7	F	-0.208
8	F	-0.221
9	F	-0.221
10	H	0.155
11	H	0.155
12	H	0.145

<r²>	287.050
(<r²>)^1/2	16.943

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

using model chemistry: M06-2X/6-311G**

States and conformations

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