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	hartrees
Energy at 0K	-530.143805
Energy at 298.15K	-530.147799
HF Energy	-530.143805
Nuclear repulsion energy	433.374478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3104	0.35
2	A₁	3190	3084	3.58
3	A₁	1653	1598	0.20
4	A₁	1548	1496	200.00
5	A₁	1329	1285	87.60
6	A₁	1255	1213	26.53
7	A₁	1083	1047	10.50
8	A₁	842	814	11.76
9	A₁	702	678	23.04
10	A₁	486	470	0.10
11	A₁	306	295	1.28
12	A₂	897	867	0.00
13	A₂	586	566	0.00
14	A₂	256	247	0.00
15	B₁	972	940	1.03
16	B₁	787	761	57.36
17	B₁	712	688	12.49
18	B₁	556	538	0.07
19	B₁	306	295	0.02
20	B₁	154	149	0.20
21	B₂	3205	3099	1.15
22	B₂	1650	1595	74.24
23	B₂	1516	1466	84.07
24	B₂	1333	1289	0.34
25	B₂	1273	1230	43.79
26	B₂	1180	1141	2.42
27	B₂	1038	1003	134.82
28	B₂	583	563	3.28
29	B₂	508	491	1.93
30	B₂	278	269	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.198	0.016
C3	-1.198	0.016
C4	1.209	-1.370
C5	-1.209	-1.370
C6	0.000	-2.056
F7	0.000	2.055
F8	2.343	0.704
F9	-2.343	0.704
H10	2.158	-1.885
H11	-2.158	-1.885
H12	0.000	-3.137

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3906	1.3906	2.4158	2.4158	2.7783	1.3327	2.3431	2.3431	3.3845	3.3845	3.8589
C2	1.3906		2.3955	1.3852	2.7767	2.3931	2.3649	1.3361	3.6071	2.1296	3.8567	3.3723
C3	1.3906	2.3955		2.7767	1.3852	2.3931	2.3649	3.6071	1.3361	3.8567	2.1296	3.3723
C4	2.4158	1.3852	2.7767		2.4176	1.3902	3.6314	2.3631	4.1126	1.0802	3.4060	2.1411
C5	2.4158	2.7767	1.3852	2.4176		1.3902	3.6314	4.1126	2.3631	3.4060	1.0802	2.1411
C6	2.7783	2.3931	2.3931	1.3902	1.3902		4.1110	3.6203	3.6203	2.1647	2.1647	1.0806
F7	1.3327	2.3649	2.3649	3.6314	3.6314	4.1110		2.7047	2.7047	4.4922	4.4922	5.1915
F8	2.3431	1.3361	3.6071	2.3631	4.1126	3.6203	2.7047		4.6861	2.5955	5.1924	4.4987
F9	2.3431	3.6071	1.3361	4.1126	2.3631	3.6203	2.7047	4.6861		5.1924	2.5955	4.4987
H10	3.3845	2.1296	3.8567	1.0802	3.4060	2.1647	4.4922	2.5955	5.1924		4.3159	2.4946
H11	3.3845	3.8567	2.1296	3.4060	1.0802	2.1647	4.4922	5.1924	2.5955	4.3159		2.4946
H12	3.8589	3.3723	3.3723	2.1411	2.1411	1.0806	5.1915	4.4987	4.4987	2.4946	2.4946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.988	C1	C2	F8	118.474
C1	C3	C5	120.988	C1	C3	F9	118.474
C2	C1	C3	118.936	C2	C1	F7	120.532
C2	C4	C6	119.144	C2	C4	H10	118.973
C3	C1	F7	120.532	C3	C5	C6	119.144
C3	C5	H11	118.973	C4	C2	F8	120.538
C4	C6	C5	120.800	C4	C6	H12	119.600
C5	C3	F9	120.538	C5	C6	H12	119.600
C6	C4	H10	121.883	C6	C5	H11	121.883

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.137
2	C	0.213
3	C	0.213
4	C	-0.187
5	C	-0.187
6	C	-0.103
7	F	-0.148
8	F	-0.161
9	F	-0.161
10	H	0.131
11	H	0.131
12	H	0.124

<r²>	288.219
(<r²>)^1/2	16.977

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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