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	hartrees
Energy at 0K	-529.662539
Energy at 298.15K	-529.666459
HF Energy	-529.662539
Nuclear repulsion energy	429.788788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3138	0.06
2	A₁	3264	3113	3.76
3	A₁	1700	1622	2.62
4	A₁	1580	1507	128.12
5	A₁	1355	1292	43.14
6	A₁	1274	1215	14.99
7	A₁	1105	1054	10.21
8	A₁	847	808	10.53
9	A₁	698	665	23.27
10	A₁	485	462	0.06
11	A₁	290	276	2.45
12	A₂	932	889	0.00
13	A₂	580	553	0.00
14	A₂	258	246	0.00
15	B₁	1013	966	1.45
16	B₁	808	770	90.55
17	B₁	697	664	2.42
18	B₁	558	532	0.01
19	B₁	303	289	0.34
20	B₁	155	148	0.44
21	B₂	3283	3131	0.27
22	B₂	1702	1623	49.64
23	B₂	1547	1475	59.32
24	B₂	1403	1338	0.00
25	B₂	1299	1239	21.31
26	B₂	1217	1161	1.48
27	B₂	1036	988	100.63
28	B₂	575	548	3.60
29	B₂	500	477	0.70
30	B₂	256	244	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.715
C2	1.199	0.010
C3	-1.199	0.010
C4	1.210	-1.378
C5	-1.210	-1.378
C6	0.000	-2.068
F7	0.000	2.074
F8	2.367	0.711
F9	-2.367	0.711
H10	2.160	-1.893
H11	-2.160	-1.893
H12	0.000	-3.149

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3910	1.3910	2.4173	2.4173	2.7827	1.3595	2.3670	2.3670	3.3860	3.3860	3.8639
C2	1.3910		2.3981	1.3874	2.7803	2.3988	2.3875	1.3625	3.6344	2.1314	3.8605	3.3788
C3	1.3910	2.3981		2.7803	1.3874	2.3988	2.3875	3.6344	1.3625	3.8605	2.1314	3.3788
C4	2.4173	1.3874	2.7803		2.4207	1.3934	3.6580	2.3879	4.1426	1.0804	3.4096	2.1455
C5	2.4173	2.7803	1.3874	2.4207		1.3934	3.6580	4.1426	2.3879	3.4096	1.0804	2.1455
C6	2.7827	2.3988	2.3988	1.3934	1.3934		4.1422	3.6506	3.6506	2.1672	2.1672	1.0813
F7	1.3595	2.3875	2.3875	3.6580	3.6580	4.1422		2.7313	2.7313	4.5169	4.5169	5.2234
F8	2.3670	1.3625	3.6344	2.3879	4.1426	3.6506	2.7313		4.7340	2.6123	5.2226	4.5284
F9	2.3670	3.6344	1.3625	4.1426	2.3879	3.6506	2.7313	4.7340		5.2226	2.6123	4.5284
H10	3.3860	2.1314	3.8605	1.0804	3.4096	2.1672	4.5169	2.6123	5.2226		4.3202	2.4990
H11	3.3860	3.8605	2.1314	3.4096	1.0804	2.1672	4.5169	5.2226	2.6123	4.3202		2.4990
H12	3.8639	3.3788	3.3788	2.1455	2.1455	1.0813	5.2234	4.5284	4.5284	2.4990	2.4990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.923	C1	C2	F8	118.546
C1	C3	C5	120.923	C1	C3	F9	118.546
C2	C1	C3	119.088	C2	C1	F7	120.456
C2	C4	C6	119.229	C2	C4	H10	118.937
C3	C1	F7	120.456	C3	C5	C6	119.229
C3	C5	H11	118.937	C4	C2	F8	120.531
C4	C6	C5	120.608	C4	C6	H12	119.696
C5	C3	F9	120.531	C5	C6	H12	119.696
C6	C4	H10	121.834	C6	C5	H11	121.834

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

using model chemistry: B1B95/6-31G

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	0.255
2	C	0.281
3	C	0.281
4	C	-0.161
5	C	-0.161
6	C	-0.153
7	F	-0.297
8	F	-0.316
9	F	-0.316
10	H	0.200
11	H	0.200
12	H	0.186

<r²>	292.385
(<r²>)^1/2	17.099

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

using model chemistry: B1B95/6-31G

States and conformations

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