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	hartrees
Energy at 0K	-451.409741
Energy at 298.15K	-451.412261
HF Energy	-451.409741
Nuclear repulsion energy	254.262212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	2882	47.18
2	A'	1939	1847	87.14
3	A'	1424	1356	58.65
4	A'	1376	1311	138.74
5	A'	1269	1209	159.82
6	A'	878	836	28.24
7	A'	727	692	39.29
8	A'	541	515	15.73
9	A'	443	422	3.45
10	A'	257	245	6.17
11	A"	1273	1212	260.24
12	A"	1002	955	6.18
13	A"	544	518	1.72
14	A"	317	302	1.16
15	A"	95	90	11.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.363	0.000
C2	0.500	-1.096	0.000
O3	-0.261	-2.011	0.000
F4	-1.291	0.445	0.000
F5	0.500	0.982	1.076
F6	0.500	0.982	-1.076
H7	1.600	-1.200	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5353	2.3903	1.3145	1.3303	1.3303	2.2223
C2	1.5353		1.1900	2.3627	2.3394	2.3394	1.1058
O3	2.3903	1.1900		2.6632	3.2696	3.2696	2.0307
F4	1.3145	2.3627	2.6632		2.1570	2.1570	3.3271
F5	1.3303	2.3394	3.2696	2.1570		2.1518	2.6700
F6	1.3303	2.3394	3.2696	2.1570	2.1518		2.6700
H7	2.2223	1.1058	2.0307	3.3271	2.6700	2.6700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.070	C1	C2	H7	113.588
C2	C1	F4	111.771	C2	C1	F5	109.238
C2	C1	F6	109.238	O3	C2	H7	124.342
F4	C1	F5	109.283	F4	C1	F6	109.283
F5	C1	F6	107.948

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/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	0.336
2	C	0.071
3	O	-0.238
4	F	-0.086
5	F	-0.115
6	F	-0.115
7	H	0.146

	x	y	z	Total
	1.611	0.237	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	4.071	0.252	0.000
y	0.252	4.261	0.000
z	0.000	0.000	3.131

<r²>	125.694
(<r²>)^1/2	11.211

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)