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	hartrees
Energy at 0K	-451.622629
Energy at 298.15K	-451.624834
HF Energy	-451.622629
Nuclear repulsion energy	248.557203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2844	2837	82.31
2	A'	1774	1769	98.12
3	A'	1369	1365	22.62
4	A'	1218	1215	132.40
5	A'	1110	1107	210.01
6	A'	789	787	46.94
7	A'	668	666	29.50
8	A'	494	493	13.86
9	A'	403	402	4.57
10	A'	240	240	5.33
11	A"	1087	1084	255.54
12	A"	928	925	39.54
13	A"	498	497	0.40
14	A"	292	291	0.73
15	A"	75	75	10.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.363	0.000
C2	0.508	-1.115	0.000
O3	-0.241	-2.059	0.000
F4	-1.329	0.463	0.000
F5	0.508	1.001	1.105
F6	0.508	1.001	-1.105
H7	1.621	-1.200	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5577	2.4355	1.3480	1.3683	1.3683	2.2404
C2	1.5577		1.2054	2.4220	2.3875	2.3875	1.1162
O3	2.4355	1.2054		2.7473	3.3392	3.3392	2.0510
F4	1.3480	2.4220	2.7473		2.2104	2.2104	3.3865
F5	1.3683	2.3875	3.3392	2.2104		2.2102	2.7026
F6	1.3683	2.3875	3.3392	2.2104	2.2102		2.7026
H7	2.2404	1.1162	2.0510	3.3865	2.7026	2.7026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.133	C1	C2	H7	112.792
C2	C1	F4	112.726	C2	C1	F5	109.198
C2	C1	F6	109.198	O3	C2	H7	124.075
F4	C1	F5	108.930	F4	C1	F6	108.930
F5	C1	F6	107.734

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/6-311G*

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	0.558
2	C	-0.017
3	O	-0.197
4	F	-0.158
5	F	-0.183
6	F	-0.183
7	H	0.180

	x	y	z	Total
	1.495	0.105	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	4.074	0.347	0.000
y	0.347	4.287	0.000
z	0.000	0.000	2.968

<r²>	131.188
(<r²>)^1/2	11.454

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)