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	hartrees
Energy at 0K	-451.127520
Energy at 298.15K	-451.129718
HF Energy	-451.127520
Nuclear repulsion energy	248.987203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2897	2864	50.73
2	A'	1796	1775	98.63
3	A'	1356	1340	26.76
4	A'	1245	1231	130.91
5	A'	1129	1117	207.73
6	A'	804	795	41.67
7	A'	670	662	30.22
8	A'	494	488	15.35
9	A'	404	399	4.49
10	A'	237	234	5.16
11	A"	1104	1091	294.47
12	A"	930	920	21.58
13	A"	496	491	0.50
14	A"	289	286	1.30
15	A"	70	69	12.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.361	0.000
C2	0.508	-1.111	0.000
O3	-0.250	-2.056	0.000
F4	-1.325	0.466	0.000
F5	0.508	0.997	1.103
F6	0.508	0.997	-1.103
H7	1.622	-1.203	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5523	2.4313	1.3441	1.3652	1.3652	2.2418
C2	1.5523		1.2114	2.4179	2.3792	2.3792	1.1169
O3	2.4313	1.2114		2.7411	3.3334	3.3334	2.0564
F4	1.3441	2.4179	2.7411		2.2042	2.2042	3.3860
F5	1.3652	2.3792	3.3334	2.2042		2.2054	2.7011
F6	1.3652	2.3792	3.3334	2.2042	2.2054		2.7011
H7	2.2418	1.1169	2.0564	3.3860	2.7011	2.7011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.738	C1	C2	H7	113.246
C2	C1	F4	112.989	C2	C1	F5	109.100
C2	C1	F6	109.100	O3	C2	H7	124.016
F4	C1	F5	108.886	F4	C1	F6	108.886
F5	C1	F6	107.747

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/6-31+G**

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	0.737
2	C	0.107
3	O	-0.262
4	F	-0.259
5	F	-0.247
6	F	-0.247
7	H	0.171

	x	y	z	Total
	1.679	0.082	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	4.877	0.401	0.000
y	0.401	5.290	0.000
z	0.000	0.000	3.810

<r²>	131.108
(<r²>)^1/2	11.450

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)