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	hartrees
Energy at 0K	-449.063525
Energy at 298.15K	-449.065765
HF Energy	-449.063525
Nuclear repulsion energy	248.496062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3012	2906	51.82
2	A'	1771	1709	45.49
3	A'	1452	1401	35.62
4	A'	1288	1243	113.47
5	A'	1209	1166	148.36
6	A'	821	792	34.39
7	A'	678	654	26.48
8	A'	492	475	19.11
9	A'	414	400	5.03
10	A'	229	221	6.50
11	A"	1228	1185	219.12
12	A"	1023	987	7.17
13	A"	503	485	3.03
14	A"	274	264	0.31
15	A"	68	66	11.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.359	0.000
C2	0.509	-1.084	0.000
O3	-0.225	-2.059	0.000
F4	-1.344	0.434	0.000
F5	0.509	1.002	1.108
F6	0.509	1.002	-1.108
H7	1.607	-1.118	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5256	2.4296	1.3593	1.3734	1.3734	2.1732
C2	1.5256		1.2207	2.3951	2.3614	2.3614	1.0990
O3	2.4296	1.2207		2.7320	3.3365	3.3365	2.0603
F4	1.3593	2.3951	2.7320		2.2325	2.2325	3.3344
F5	1.3734	2.3614	3.3365	2.2325		2.2161	2.6317
F6	1.3734	2.3614	3.3365	2.2325	2.2161		2.6317
H7	2.1732	1.0990	2.0603	3.3344	2.6317	2.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.051	C1	C2	H7	110.739
C2	C1	F4	112.110	C2	C1	F5	108.968
C2	C1	F6	108.968	O3	C2	H7	125.210
F4	C1	F5	109.559	F4	C1	F6	109.559
F5	C1	F6	107.566

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.765
2	C	0.187
3	O	-0.361
4	F	-0.261
5	F	-0.268
6	F	-0.268
7	H	0.206

	x	y	z	Total
	1.493	0.085	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	3.263	0.432	0.000
y	0.432	3.394	0.000
z	0.000	0.000	2.212

<r²>	130.528
(<r²>)^1/2	11.425

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)