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	hartrees
Energy at 0K	-522.283106
Energy at 298.15K	-522.286241
HF Energy	-521.487262
Nuclear repulsion energy	330.742523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3362	54.66
2	A'	1738	1659	128.61
3	A'	1426	1362	24.95
4	A'	1308	1249	135.80
5	A'	1236	1180	168.84
6	A'	1092	1043	297.30
7	A'	763	729	1.44
8	A'	643	614	65.49
9	A'	577	551	20.59
10	A'	419	400	0.35
11	A'	382	365	2.44
12	A'	226	216	1.05
13	A"	1274	1217	240.21
14	A"	762	728	20.74
15	A"	612	584	168.23
16	A"	489	467	0.16
17	A"	233	223	0.07
18	A"	36	34	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.584	0.000
C2	-0.312	-0.890	0.000
O3	0.839	-1.642	0.000
O4	-1.466	-1.323	0.000
F5	-1.039	1.357	0.000
F6	0.839	0.886	1.111
F7	0.839	0.886	-1.111
H8	0.601	-2.608	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5279	2.3478	2.4614	1.3687	1.3730	1.3730	3.2330
C2	1.5279		1.3748	1.2318	2.3611	2.3901	2.3901	1.9465
O3	2.3478	1.3748		2.3261	3.5376	2.7610	2.7610	0.9956
O4	2.4614	1.2318	2.3261		2.7134	3.3798	3.3798	2.4341
F5	1.3687	2.3611	3.5376	2.7134		2.2319	2.2319	4.2911
F6	1.3730	2.3901	2.7610	3.3798	2.2319		2.2223	3.6745
F7	1.3730	2.3901	2.7610	3.3798	2.2319	2.2223		3.6745
H8	3.2330	1.9465	0.9956	2.4341	4.2911	3.6745	3.6745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.850	C1	C2	O4	125.889
C2	C1	F5	109.074	C2	C1	F6	110.847
C2	C1	F7	110.847	C2	O3	H8	109.365
O3	C2	O4	126.261	F5	C1	F6	108.988
F5	C1	F7	108.988	F6	C1	F7	108.055

All results from a given calculation for CF₃COOH (trifluoroacetic acid)

using model chemistry: MP2=FULL/3-21G

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 CF3COOH (trifluoroacetic acid)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for CF₃COOH (trifluoroacetic acid)