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	hartrees
Energy at 0K	-447.596876
Energy at 298.15K	-447.599278
HF Energy	-447.021625
Nuclear repulsion energy	249.890108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2952	32.01
2	A'	1829	1709	32.44
3	A'	1507	1408	54.56
4	A'	1373	1283	115.46
5	A'	1299	1213	181.21
6	A'	860	804	34.08
7	A'	710	664	36.86
8	A'	522	487	24.24
9	A'	439	411	6.17
10	A'	246	230	7.62
11	A"	1329	1242	250.66
12	A"	1063	993	2.99
13	A"	530	495	5.92
14	A"	301	281	0.32
15	A"	65	61	14.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.355	0.000
C2	0.508	-1.084	0.000
O3	-0.245	-2.042	0.000
F4	-1.329	0.430	0.000
F5	0.508	0.999	1.100
F6	0.508	0.999	-1.100
H7	1.595	-1.150	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5197	2.4116	1.3527	1.3646	1.3646	2.1774
C2	1.5197		1.2180	2.3813	2.3563	2.3563	1.0885
O3	2.4116	1.2180		2.6993	3.3203	3.3203	2.0444
F4	1.3527	2.3813	2.6993		2.2160	2.2160	3.3237
F5	1.3646	2.3563	3.3203	2.2160		2.2002	2.6476
F6	1.3646	2.3563	3.3203	2.2160	2.2002		2.6476
H7	2.1774	1.0885	2.0444	3.3237	2.6476	2.6476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.118	C1	C2	H7	112.134
C2	C1	F4	111.866	C2	C1	F5	109.437
C2	C1	F6	109.437	O3	C2	H7	124.748
F4	C1	F5	109.275	F4	C1	F6	109.275
F5	C1	F6	107.447

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: CISD/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 CF3CHO (trifluoroacetaldehyde)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)