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	hartrees
Energy at 0K	-445.051621
Energy at 298.15K	-445.052948
HF Energy	-445.051621
Nuclear repulsion energy	236.563001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2775	48.36
2	A'	1734	1604	27.52
3	A'	1387	1283	37.86
4	A'	1227	1135	75.15
5	A'	1044	966	64.53
6	A'	735	680	3.99
7	A'	607	561	21.35
8	A'	428	396	6.76
9	A'	342	316	1.95
10	A'	176	163	1.65
11	A"	1193	1104	118.45
12	A"	817	756	0.51
13	A"	432	399	0.58
14	A"	220	203	1.08
15	A"	22	20	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.402	0.000
C2	0.530	-1.191	0.000
O3	-0.249	-2.185	0.000
F4	-1.391	0.490	0.000
F5	0.530	1.060	1.155
F6	0.530	1.060	-1.155
H7	1.667	-1.274	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.6728	2.6010	1.4147	1.4231	1.4231	2.3488
C2	1.6728		1.2619	2.5526	2.5303	2.5303	1.1401
O3	2.6010	1.2619		2.9086	3.5308	3.5308	2.1210
F4	1.4147	2.5526	2.9086		2.3123	2.3123	3.5299
F5	1.4231	2.5303	3.5308	2.3123		2.3105	2.8413
F6	1.4231	2.5303	3.5308	2.3123	2.3105		2.8413
H7	2.3488	1.1401	2.1210	3.5299	2.8413	2.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.227	C1	C2	H7	111.838
C2	C1	F4	111.259	C2	C1	F5	109.366
C2	C1	F6	109.366	O3	C2	H7	123.935
F4	C1	F5	109.134	F4	C1	F6	109.134
F5	C1	F6	108.537

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/STO-3G

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	0.217
2	C	0.055
3	O	-0.132
4	F	-0.066
5	F	-0.071
6	F	-0.071
7	H	0.066

	x	y	z	Total
	0.892	0.405	0.000	0.980
CHELPG
AIM
ESP

	x	y	z
x	2.492	0.231	0.000
y	0.231	3.151	0.000
z	0.000	0.000	1.758

<r²>	140.680
(<r²>)^1/2	11.861

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)