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	hartrees
Energy at 0K	-528.613209
Energy at 298.15K	-528.617141
HF Energy	-527.271408
Nuclear repulsion energy	430.529908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3110	0.06
2	A₁	3250	3089	2.41
3	A₁	1685	1602	0.00
4	A₁	1571	1493	210.97
5	A₁	1341	1274	53.43
6	A₁	1265	1203	27.08
7	A₁	1079	1025	10.83
8	A₁	833	792	13.12
9	A₁	701	666	22.69
10	A₁	479	456	0.10
11	A₁	302	287	1.51
12	A₂	887	843	0.00
13	A₂	593	564	0.00
14	A₂	255	242	0.00
15	B₁	943	896	1.20
16	B₁	778	740	66.82
17	B₁	668	635	1.64
18	B₁	540	513	0.09
19	B₁	317	301	0.00
20	B₁	154	146	0.16
21	B₂	3266	3104	0.23
22	B₂	1682	1599	74.79
23	B₂	1523	1448	78.28
24	B₂	1485	1412	2.27
25	B₂	1271	1208	37.42
26	B₂	1165	1108	2.92
27	B₂	1041	989	122.66
28	B₂	576	547	2.30
29	B₂	501	476	1.18
30	B₂	272	258	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.210	0.018
C3	-1.210	0.018
C4	1.220	-1.381
C5	-1.220	-1.381
C6	0.000	-2.077
F7	0.000	2.066
F8	2.356	0.712
F9	-2.356	0.712
H10	2.182	-1.900
H11	-2.182	-1.900
H12	0.000	-3.170

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4031	1.4031	2.4376	2.4376	2.8063	1.3364	2.3564	2.3564	3.4167	3.4167	3.9000
C2	1.4031		2.4192	1.3991	2.8039	2.4193	2.3781	1.3399	3.6326	2.1506	3.8964	3.4106
C3	1.4031	2.4192		2.8039	1.3991	2.4193	2.3781	3.6326	1.3399	3.8964	2.1506	3.4106
C4	2.4376	1.3991	2.8039		2.4407	1.4050	3.6562	2.3806	4.1436	1.0927	3.4416	2.1663
C5	2.4376	2.8039	1.3991	2.4407		1.4050	3.6562	4.1436	2.3806	3.4416	1.0927	2.1663
C6	2.8063	2.4193	2.4193	1.4050	1.4050		4.1426	3.6506	3.6506	2.1890	2.1890	1.0937
F7	1.3364	2.3781	2.3781	3.6562	3.6562	4.1426		2.7178	2.7178	4.5263	4.5263	5.2363
F8	2.3564	1.3399	3.6326	2.3806	4.1436	3.6506	2.7178		4.7126	2.6172	5.2359	4.5411
F9	2.3564	3.6326	1.3399	4.1436	2.3806	3.6506	2.7178	4.7126		5.2359	2.6172	4.5411
H10	3.4167	2.1506	3.8964	1.0927	3.4416	2.1890	4.5263	2.6172	5.2359		4.3638	2.5249
H11	3.4167	3.8964	2.1506	3.4416	1.0927	2.1890	4.5263	5.2359	2.6172	4.3638		2.5249
H12	3.9000	3.4106	3.4106	2.1663	2.1663	1.0937	5.2363	4.5411	4.5411	2.5249	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.891	C1	C2	F8	118.399
C1	C3	C5	120.891	C1	C3	F9	118.399
C2	C1	C3	119.100	C2	C1	F7	120.450
C2	C4	C6	119.261	C2	C4	H10	118.810
C3	C1	F7	120.450	C3	C5	C6	119.261
C3	C5	H11	118.810	C4	C2	F8	120.711
C4	C6	C5	120.596	C4	C6	H12	119.702
C5	C3	F9	120.711	C5	C6	H12	119.702
C6	C4	H10	121.928	C6	C5	H11	121.928

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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

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