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	hartrees
Energy at 0K	-451.505247
Energy at 298.15K	-451.507464
HF Energy	-451.505247
Nuclear repulsion energy	249.696052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2837	2822	71.71
2	A'	1786	1776	82.88
3	A'	1369	1362	23.81
4	A'	1239	1233	115.14
5	A'	1137	1131	166.11
6	A'	804	800	33.95
7	A'	676	673	28.55
8	A'	500	497	12.62
9	A'	407	405	3.51
10	A'	237	236	5.19
11	A"	1118	1112	221.37
12	A"	940	935	20.03
13	A"	506	503	0.52
14	A"	284	283	0.64
15	A"	68	67	9.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.368	0.000
C2	0.506	-1.110	0.000
O3	-0.247	-2.054	0.000
F4	-1.321	0.457	0.000
F5	0.506	0.998	1.098
F6	0.506	0.998	-1.098
H7	1.621	-1.190	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5568	2.4352	1.3389	1.3577	1.3577	2.2367
C2	1.5568		1.2070	2.4068	2.3764	2.3764	1.1175
O3	2.4352	1.2070		2.7309	3.3289	3.3289	2.0573
F4	1.3389	2.4068	2.7309		2.1986	2.1986	3.3711
F5	1.3577	2.3764	3.3289	2.1986		2.1961	2.6895
F6	1.3577	2.3764	3.3289	2.1986	2.1961		2.6895
H7	2.2367	1.1175	2.0573	3.3711	2.6895	2.6895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.052	C1	C2	H7	112.479
C2	C1	F4	112.219	C2	C1	F5	109.056
C2	C1	F6	109.056	O3	C2	H7	124.469
F4	C1	F5	109.236	F4	C1	F6	109.236
F5	C1	F6	107.943

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	0.124
2	C	0.025
3	O	-0.164
4	F	-0.011
5	F	-0.039
6	F	-0.039
7	H	0.103

	x	y	z	Total
	1.398	0.302	0.000	1.430
CHELPG
AIM
ESP

	x	y	z
x	4.337	0.240	0.000
y	0.240	4.690	0.000
z	0.000	0.000	3.327

<r²>	129.688
(<r²>)^1/2	11.388

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)