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	hartrees
Energy at 0K	-529.938953
Energy at 298.15K	-529.942814
HF Energy	-529.938953
Nuclear repulsion energy	431.924865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3105	0.64
2	A₁	3209	3083	4.38
3	A₁	1669	1603	0.15
4	A₁	1565	1503	194.05
5	A₁	1343	1291	59.73
6	A₁	1272	1222	30.57
7	A₁	1084	1041	9.30
8	A₁	838	805	11.20
9	A₁	704	676	20.75
10	A₁	483	464	0.06
11	A₁	301	290	1.33
12	A₂	879	844	0.00
13	A₂	572	549	0.00
14	A₂	256	246	0.00
15	B₁	956	918	0.69
16	B₁	769	739	59.35
17	B₁	645	620	0.18
18	B₁	543	522	0.14
19	B₁	305	293	0.09
20	B₁	154	148	0.18
21	B₂	3226	3100	1.87
22	B₂	1666	1601	74.40
23	B₂	1526	1466	78.05
24	B₂	1354	1301	0.19
25	B₂	1279	1229	42.69
26	B₂	1179	1133	1.94
27	B₂	1048	1007	115.11
28	B₂	579	556	2.91
29	B₂	505	485	1.27
30	B₂	268	257	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.203	0.016
C3	-1.203	0.016
C4	1.214	-1.376
C5	-1.214	-1.376
C6	0.000	-2.066
F7	0.000	2.062
F8	2.349	0.708
F9	-2.349	0.708
H10	2.168	-1.892
H11	-2.168	-1.892
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3963	1.3963	2.4268	2.4268	2.7914	1.3367	2.3495	2.3495	3.3985	3.3985	3.8765
C2	1.3963		2.4058	1.3920	2.7895	2.4049	2.3732	1.3392	3.6192	2.1383	3.8735	3.3882
C3	1.3963	2.4058		2.7895	1.3920	2.4049	2.3732	3.6192	1.3392	3.8735	2.1383	3.3882
C4	2.4268	1.3920	2.7895		2.4289	1.3970	3.6459	2.3730	4.1285	1.0843	3.4216	2.1511
C5	2.4268	2.7895	1.3920	2.4289		1.3970	3.6459	4.1285	2.3730	3.4216	1.0843	2.1511
C6	2.7914	2.4049	2.4049	1.3970	1.3970		4.1281	3.6356	3.6356	2.1750	2.1750	1.0851
F7	1.3367	2.3732	2.3732	3.6459	3.6459	4.1281		2.7116	2.7116	4.5092	4.5092	5.2132
F8	2.3495	1.3392	3.6192	2.3730	4.1285	3.6356	2.7116		4.6989	2.6064	5.2123	4.5183
F9	2.3495	3.6192	1.3392	4.1285	2.3730	3.6356	2.7116	4.6989		5.2123	2.6064	4.5183
H10	3.3985	2.1383	3.8735	1.0843	3.4216	2.1750	4.5092	2.6064	5.2123		4.3360	2.5072
H11	3.3985	3.8735	2.1383	3.4216	1.0843	2.1750	4.5092	5.2123	2.6064	4.3360		2.5072
H12	3.8765	3.3882	3.3882	2.1511	2.1511	1.0851	5.2132	4.5183	4.5183	2.5072	2.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.992	C1	C2	F8	118.371
C1	C3	C5	120.992	C1	C3	F9	118.371
C2	C1	C3	118.968	C2	C1	F7	120.516
C2	C4	C6	119.143	C2	C4	H10	118.902
C3	C1	F7	120.516	C3	C5	C6	119.143
C3	C5	H11	118.902	C4	C2	F8	120.637
C4	C6	C5	120.764	C4	C6	H12	119.618
C5	C3	F9	120.637	C5	C6	H12	119.618
C6	C4	H10	121.956	C6	C5	H11	121.956

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

using model chemistry: B3LYP/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	0.245
2	C	0.311
3	C	0.311
4	C	-0.143
5	C	-0.143
6	C	-0.087
7	F	-0.269
8	F	-0.280
9	F	-0.280
10	H	0.114
11	H	0.114
12	H	0.106

<r²>	289.174
(<r²>)^1/2	17.005

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

using model chemistry: B3LYP/6-31G**

States and conformations

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