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	hartrees
Energy at 0K	-529.234662
Energy at 298.15K	-529.238716
HF Energy	-527.434962
Nuclear repulsion energy	435.050082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3110	0.00
2	A₁	3244	3079	2.26
3	A₁	1683	1598	0.07
4	A₁	1577	1497	217.75
5	A₁	1350	1282	59.12
6	A₁	1279	1214	26.06
7	A₁	1091	1036	10.36
8	A₁	849	806	11.41
9	A₁	709	673	20.51
10	A₁	487	462	0.11
11	A₁	306	290	1.41
12	A₂	910	864	0.00
13	A₂	596	566	0.00
14	A₂	259	246	0.00
15	B₁	976	927	0.94
16	B₁	798	757	66.04
17	B₁	706	670	6.17
18	B₁	565	536	0.07
19	B₁	315	299	0.02
20	B₁	156	148	0.18
21	B₂	3267	3102	0.03
22	B₂	1680	1595	77.61
23	B₂	1529	1452	83.86
24	B₂	1482	1407	1.07
25	B₂	1284	1219	40.14
26	B₂	1190	1130	1.40
27	B₂	1052	998	120.20
28	B₂	583	554	2.50
29	B₂	509	483	1.38
30	B₂	278	264	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.719
C2	1.194	0.015
C3	-1.194	0.015
C4	1.205	-1.365
C5	-1.205	-1.365
C6	0.000	-2.051
F7	0.000	2.045
F8	2.333	0.703
F9	-2.333	0.703
H10	2.150	-1.876
H11	-2.150	-1.876
H12	0.000	-3.126

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3853	1.3853	2.4068	2.4068	2.7693	1.3266	2.3332	2.3332	3.3695	3.3695	3.8443
C2	1.3853		2.3871	1.3803	2.7674	2.3861	2.3546	1.3309	3.5931	2.1193	3.8414	3.3602
C3	1.3853	2.3871		2.7674	1.3803	2.3861	2.3546	3.5931	1.3309	3.8414	2.1193	3.3602
C4	2.4068	1.3803	2.7674		2.4103	1.3866	3.6166	2.3553	4.0981	1.0742	3.3939	2.1338
C5	2.4068	2.7674	1.3803	2.4103		1.3866	3.6166	4.0981	2.3553	3.3939	1.0742	2.1338
C6	2.7693	2.3861	2.3861	1.3866	1.3866		4.0958	3.6091	3.6091	2.1572	2.1572	1.0750
F7	1.3266	2.3546	2.3546	3.6166	3.6166	4.0958		2.6917	2.6917	4.4717	4.4717	5.1708
F8	2.3332	1.3309	3.5931	2.3553	4.0981	3.6091	2.6917		4.6663	2.5851	5.1719	4.4835
F9	2.3332	3.5931	1.3309	4.0981	2.3553	3.6091	2.6917	4.6663		5.1719	2.5851	4.4835
H10	3.3695	2.1193	3.8414	1.0742	3.3939	2.1572	4.4717	2.5851	5.1719		4.3001	2.4870
H11	3.3695	3.8414	2.1193	3.3939	1.0742	2.1572	4.4717	5.1719	2.5851	4.3001		2.4870
H12	3.8443	3.3602	3.3602	2.1338	2.1338	1.0750	5.1708	4.4835	4.4835	2.4870	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.986	C1	C2	F8	118.397
C1	C3	C5	120.986	C1	C3	F9	118.397
C2	C1	C3	118.991	C2	C1	F7	120.505
C2	C4	C6	119.164	C2	C4	H10	118.883
C3	C1	F7	120.505	C3	C5	C6	119.164
C3	C5	H11	118.883	C4	C2	F8	120.617
C4	C6	C5	120.708	C4	C6	H12	119.646
C5	C3	F9	120.617	C5	C6	H12	119.646
C6	C4	H10	121.953	C6	C5	H11	121.953

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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