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	hartrees
Energy at 0K	-451.534008
Energy at 298.15K	-451.536348
HF Energy	-451.534008
Nuclear repulsion energy	251.591219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2860	60.27
2	A'	1871	1793	84.70
3	A'	1422	1362	35.14
4	A'	1325	1270	136.34
5	A'	1221	1170	192.54
6	A'	847	812	37.91
7	A'	700	671	34.55
8	A'	519	497	15.38
9	A'	425	407	3.82
10	A'	251	240	6.09
11	A"	1210	1159	267.34
12	A"	983	941	12.99
13	A"	521	499	1.31
14	A"	303	291	0.80
15	A"	69	66	11.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.362	0.000
C2	0.504	-1.098	0.000
O3	-0.252	-2.032	0.000
F4	-1.310	0.451	0.000
F5	0.504	0.989	1.091
F6	0.504	0.989	-1.091
H7	1.607	-1.193	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5388	2.4097	1.3317	1.3485	1.3485	2.2237
C2	1.5388		1.2018	2.3855	2.3550	2.3550	1.1077
O3	2.4097	1.2018		2.6992	3.3000	3.3000	2.0400
F4	1.3317	2.3855	2.6992		2.1842	2.1842	3.3492
F5	1.3485	2.3550	3.3000	2.1842		2.1816	2.6779
F6	1.3485	2.3550	3.3000	2.1842	2.1816		2.6779
H7	2.2237	1.1077	2.0400	3.3492	2.6779	2.6779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.630	C1	C2	H7	113.330
C2	C1	F4	112.208	C2	C1	F5	109.123
C2	C1	F6	109.123	O3	C2	H7	124.039
F4	C1	F5	109.159	F4	C1	F6	109.159
F5	C1	F6	107.976

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	0.773
2	C	0.159
3	O	-0.334
4	F	-0.237
5	F	-0.257
6	F	-0.257
7	H	0.152

	x	y	z	Total
	1.570	0.292	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	3.812	0.342	0.000
y	0.342	4.030	0.000
z	0.000	0.000	2.768

<r²>	127.903
(<r²>)^1/2	11.309

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)