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	hartrees
Energy at 0K	-450.443854
Energy at 298.15K	-450.446277
HF Energy	-449.482390
Nuclear repulsion energy	251.741295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	2900	47.66
2	A'	1858	1749	56.25
3	A'	1447	1362	39.98
4	A'	1380	1299	136.96
5	A'	1272	1198	198.13
6	A'	867	817	40.35
7	A'	710	668	35.80
8	A'	531	500	17.28
9	A'	436	410	4.30
10	A'	260	244	6.45
11	A"	1264	1190	280.98
12	A"	994	935	6.94
13	A"	530	499	2.23
14	A"	315	297	0.81
15	A"	65	61	12.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	0.359	0.000
C2	0.506	-1.094	0.000
O3	-0.264	-2.027	0.000
F4	-1.307	0.447	0.000
F5	0.506	0.989	1.090
F6	0.506	0.989	-1.090
H7	1.600	-1.198	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5303	2.4030	1.3333	1.3484	1.3484	2.2157
C2	1.5303		1.2102	2.3792	2.3504	2.3504	1.0996
O3	2.4030	1.2102		2.6851	3.2979	3.2979	2.0410
F4	1.3333	2.3792	2.6851		2.1835	2.1835	3.3406
F5	1.3484	2.3504	3.2979	2.1835		2.1807	2.6771
F6	1.3484	2.3504	3.2979	2.1835	2.1807		2.6771
H7	2.2157	1.0996	2.0410	3.3406	2.6771	2.6771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.095	C1	C2	H7	113.807
C2	C1	F4	112.190	C2	C1	F5	109.299
C2	C1	F6	109.299	O3	C2	H7	124.097
F4	C1	F5	109.020	F4	C1	F6	109.020
F5	C1	F6	107.916

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: QCISD/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 CF3CHO (trifluoroacetaldehyde)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)