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	hartrees
Energy at 0K	-100.316688
Energy at 298.15K	-100.318829
HF Energy	-100.316688
Nuclear repulsion energy	134.455916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	2954	29.72
2	A'	1709	1666	63.32
3	A'	1394	1358	30.64
4	A'	1227	1196	92.31
5	A'	1104	1076	209.13
6	A'	778	758	58.97
7	A'	640	624	28.05
8	A'	472	460	22.35
9	A'	393	383	6.63
10	A'	239	233	6.22
11	A"	1090	1062	251.35
12	A"	934	910	35.88
13	A"	469	457	1.77
14	A"	289	282	1.46
15	A"	64	62	18.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.349	0.000
C2	0.522	-1.126	0.000
O3	-0.255	-2.085	0.000
F4	-1.361	0.468	0.000
F5	0.522	1.019	1.133
F6	0.522	1.019	-1.133
H7	1.620	-1.216	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5572	2.4501	1.3881	1.4080	1.4080	2.2368
C2	1.5572		1.2352	2.4668	2.4258	2.4258	1.1016
O3	2.4501	1.2352		2.7821	3.3952	3.3952	2.0672
F4	1.3881	2.4668	2.7821		2.2658	2.2658	3.4237
F5	1.4080	2.4258	3.3952	2.2658		2.2651	2.7361
F6	1.4080	2.4258	3.3952	2.2658	2.2651		2.7361
H7	2.2368	1.1016	2.0672	3.4237	2.7361	2.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.244	C1	C2	H7	113.445
C2	C1	F4	113.641	C2	C1	F5	109.686
C2	C1	F6	109.686	O3	C2	H7	124.312
F4	C1	F5	108.254	F4	C1	F6	108.254
F5	C1	F6	107.098

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

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	0.360
2	C	-0.056
3	O	-0.069
4	F	-0.110
5	F	-0.144
6	F	-0.144
7	H	0.164

	x	y	z	Total
	2.091	-0.465	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	4.033	0.554	0.000
y	0.554	4.246	0.000
z	0.000	0.000	3.064

<r²>	109.382
(<r²>)^1/2	10.459

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)