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	hartrees
Energy at 0K	-451.525104
Energy at 298.15K	-451.527240
HF Energy	-451.525104
Nuclear repulsion energy	244.706180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	2954	30.70
2	A'	1734	1667	64.45
3	A'	1409	1355	25.92
4	A'	1226	1178	84.38
5	A'	1106	1063	204.16
6	A'	787	756	55.90
7	A'	649	624	26.37
8	A'	476	458	22.87
9	A'	398	383	6.75
10	A'	239	229	6.59
11	A"	1093	1051	243.84
12	A"	946	909	42.30
13	A"	474	456	1.87
14	A"	290	278	1.63
15	A"	72	70	18.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.347	0.000
C2	0.518	-1.116	0.000
O3	-0.243	-2.081	0.000
F4	-1.358	0.468	0.000
F5	0.518	1.014	1.127
F6	0.518	1.014	-1.127
H7	1.618	-1.188	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5463	2.4417	1.3818	1.4021	1.4021	2.2167
C2	1.5463		1.2289	2.4561	2.4098	2.4098	1.1018
O3	2.4417	1.2289		2.7822	3.3804	3.3804	2.0642
F4	1.3818	2.4561	2.7822		2.2565	2.2565	3.4058
F5	1.4021	2.4098	3.3804	2.2565		2.2545	2.7064
F6	1.4021	2.4098	3.3804	2.2565	2.2545		2.7064
H7	2.2167	1.1018	2.0642	3.4058	2.7064	2.7064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.831	C1	C2	H7	112.593
C2	C1	F4	113.912	C2	C1	F5	109.541
C2	C1	F6	109.541	O3	C2	H7	124.576
F4	C1	F5	108.294	F4	C1	F6	108.294
F5	C1	F6	107.023

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

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	0.480
2	C	-0.030
3	O	-0.138
4	F	-0.162
5	F	-0.188
6	F	-0.188
7	H	0.227

	x	y	z	Total
	2.106	-0.411	0.000	2.145
CHELPG
AIM
ESP

	x	y	z
x	3.633	0.542	0.000
y	0.542	3.995	0.000
z	0.000	0.000	2.762

<r²>	134.980
(<r²>)^1/2	11.618

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)