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	hartrees
Energy at 0K	-529.634877
Energy at 298.15K	-529.638532
HF Energy	-529.634877
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3114	2.63
2	A₁	3152	3091	6.52
3	A₁	1624	1592	0.42
4	A₁	1524	1494	182.80
5	A₁	1313	1288	71.54
6	A₁	1238	1214	25.91
7	A₁	1068	1047	10.32
8	A₁	821	805	10.70
9	A₁	688	674	20.09
10	A₁	472	463	0.06
11	A₁	297	292	1.08
12	A₂	838	821	0.00
13	A₂	551	540	0.00
14	A₂	246	241	0.00
15	B₁	912	894	0.71
16	B₁	735	720	61.77
17	B₁	613	601	0.13
18	B₁	526	515	0.22
19	B₁	294	288	0.00
20	B₁	148	145	0.13
21	B₂	3171	3109	5.80
22	B₂	1621	1589	70.54
23	B₂	1492	1463	76.09
24	B₂	1355	1328	0.52
25	B₂	1253	1228	44.50
26	B₂	1165	1142	1.66
27	B₂	1021	1001	117.12
28	B₂	566	555	2.63
29	B₂	495	485	1.44
30	B₂	267	262	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.206	0.015
C3	-1.206	0.015
C4	1.218	-1.381
C5	-1.218	-1.381
C6	0.000	-2.073
F7	0.000	2.073
F8	2.362	0.710
F9	-2.362	0.710
H10	2.175	-1.900
H11	-2.175	-1.900
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4015	1.4015	2.4358	2.4358	2.8006	1.3452	2.3623	2.3623	3.4114	3.4114	3.8899
C2	1.4015		2.4129	1.3960	2.7980	2.4109	2.3859	1.3487	3.6357	2.1458	3.8862	3.3981
C3	1.4015	2.4129		2.7980	1.3960	2.4109	2.3859	3.6357	1.3487	3.8862	2.1458	3.3981
C4	2.4358	1.3960	2.7980		2.4369	1.4010	3.6630	2.3835	4.1466	1.0885	3.4333	2.1577
C5	2.4358	2.7980	1.3960	2.4369		1.4010	3.6630	4.1466	2.3835	3.4333	1.0885	2.1577
C6	2.8006	2.4109	2.4109	1.4010	1.4010		4.1458	3.6501	3.6501	2.1823	2.1823	1.0893
F7	1.3452	2.3859	2.3859	3.6630	3.6630	4.1458		2.7273	2.7273	4.5296	4.5296	5.2351
F8	2.3623	1.3487	3.6357	2.3835	4.1466	3.6501	2.7273		4.7244	2.6164	5.2346	4.5356
F9	2.3623	3.6357	1.3487	4.1466	2.3835	3.6501	2.7273	4.7244		5.2346	2.6164	4.5356
H10	3.4114	2.1458	3.8862	1.0885	3.4333	2.1823	4.5296	2.6164	5.2346		4.3509	2.5151
H11	3.4114	3.8862	2.1458	3.4333	1.0885	2.1823	4.5296	5.2346	2.6164	4.3509		2.5151
H12	3.8899	3.3981	3.3981	2.1577	2.1577	1.0893	5.2351	4.5356	4.5356	2.5151	2.5151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.930	C1	C2	F8	118.472
C1	C3	C5	120.930	C1	C3	F9	118.472
C2	C1	C3	118.927	C2	C1	F7	120.537
C2	C4	C6	119.211	C2	C4	H10	118.923
C3	C1	F7	120.537	C3	C5	C6	119.211
C3	C5	H11	118.923	C4	C2	F8	120.599
C4	C6	C5	120.791	C4	C6	H12	119.604
C5	C3	F9	120.599	C5	C6	H12	119.604
C6	C4	H10	121.866	C6	C5	H11	121.866

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

using model chemistry: B97D3/6-31G*

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	0.235
2	C	0.319
3	C	0.319
4	C	-0.213
5	C	-0.213
6	C	-0.137
7	F	-0.256
8	F	-0.268
9	F	-0.268
10	H	0.163
11	H	0.163
12	H	0.155

<r²>	291.515
(<r²>)^1/2	17.074

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

using model chemistry: B97D3/6-31G*

States and conformations

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