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	hartrees
Energy at 0K	-524.821096
Energy at 298.15K	-524.824378
HF Energy	-524.156207
Nuclear repulsion energy	331.555039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3574	115.16
2	A'	1870	1753	231.04
3	A'	1498	1404	49.37
4	A'	1322	1240	101.45
5	A'	1267	1189	242.13
6	A'	1161	1089	333.64
7	A'	798	748	9.39
8	A'	665	623	85.80
9	A'	586	550	17.53
10	A'	427	400	1.01
11	A'	403	378	2.88
12	A'	250	235	1.22
13	A"	1267	1188	266.81
14	A"	785	736	36.15
15	A"	598	560	214.52
16	A"	490	460	0.02
17	A"	253	237	0.19
18	A"	48	45	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	0.579	0.000
C2	-0.295	-0.898	0.000
O3	0.827	-1.655	0.000
O4	-1.439	-1.312	0.000
F5	-1.041	1.363	0.000
F6	0.827	0.888	1.116
F7	0.827	0.888	-1.116
H8	0.651	-2.608	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5248	2.3548	2.4267	1.3695	1.3773	1.3773	3.2378
C2	1.5248		1.3535	1.2166	2.3815	2.3868	2.3868	1.9542
O3	2.3548	1.3535		2.2926	3.5494	2.7769	2.7769	0.9698
O4	2.4267	1.2166	2.2926		2.7044	3.3499	3.3499	2.4599
F5	1.3695	2.3815	3.5494	2.7044		2.2274	2.2274	4.3169
F6	1.3773	2.3868	2.7769	3.3499	2.2274		2.2325	3.6744
F7	1.3773	2.3868	2.7769	3.3499	2.2274	2.2325		3.6744
H8	3.2378	1.9542	0.9698	2.4599	4.3169	3.6744	3.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.653	C1	C2	O4	124.171
C2	C1	F5	110.620	C2	C1	F6	110.557
C2	C1	F7	110.557	C2	O3	H8	113.494
O3	C2	O4	126.176	F5	C1	F6	108.374
F5	C1	F7	108.374	F6	C1	F7	108.280

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

using model chemistry: CISD/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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All results from a given calculation for CF3COOH (trifluoroacetic acid)

using model chemistry: CISD/6-31G

States and conformations

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