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	hartrees
Energy at 0K	-451.726590
Energy at 298.15K	-451.728975
HF Energy	-451.726590
Nuclear repulsion energy	251.599640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2965	2862	46.06
2	A'	1856	1791	102.22
3	A'	1410	1362	33.75
4	A'	1287	1242	144.44
5	A'	1180	1139	226.83
6	A'	833	804	41.03
7	A'	704	680	36.25
8	A'	523	505	16.52
9	A'	425	410	4.71
10	A'	255	247	5.92
11	A"	1155	1115	299.07
12	A"	972	938	27.64
13	A"	528	510	0.91
14	A"	309	298	0.94
15	A"	73	70	14.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.361	0.000
C2	0.502	-1.108	0.000
O3	-0.247	-2.036	0.000
F4	-1.309	0.463	0.000
F5	0.502	0.989	1.090
F6	0.502	0.989	-1.090
H7	1.603	-1.201	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5476	2.4120	1.3289	1.3484	1.3484	2.2273
C2	1.5476		1.1932	2.3977	2.3634	2.3634	1.1047
O3	2.4120	1.1932		2.7155	3.3020	3.3020	2.0299
F4	1.3289	2.3977	2.7155		2.1784	2.1784	3.3542
F5	1.3484	2.3634	3.3020	2.1784		2.1793	2.6829
F6	1.3484	2.3634	3.3020	2.1784	2.1793		2.6829
H7	2.2273	1.1047	2.0299	3.3542	2.6829	2.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.763	C1	C2	H7	113.173
C2	C1	F4	112.710	C2	C1	F5	109.191
C2	C1	F6	109.191	O3	C2	H7	124.064
F4	C1	F5	108.905	F4	C1	F6	108.905
F5	C1	F6	107.819

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/TZVP

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	0.449
2	C	0.100
3	O	-0.217
4	F	-0.133
5	F	-0.157
6	F	-0.157
7	H	0.116

	x	y	z	Total
	1.754	0.011	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	4.243	0.411	0.000
y	0.411	4.513	0.000
z	0.000	0.000	3.270

<r²>	128.972
(<r²>)^1/2	11.357

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)