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	hartrees
Energy at 0K	-449.514934
Energy at 298.15K	-449.517637
HF Energy	-449.514934
Nuclear repulsion energy	257.065548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	2868	44.61
2	A'	2070	1874	117.33
3	A'	1536	1391	74.43
4	A'	1478	1339	164.70
5	A'	1362	1233	211.98
6	A'	935	846	36.60
7	A'	778	705	50.81
8	A'	581	526	19.65
9	A'	475	430	3.81
10	A'	275	249	7.79
11	A"	1366	1237	295.25
12	A"	1102	998	15.97
13	A"	584	529	2.95
14	A"	343	310	0.99
15	A"	84	76	16.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.361	0.000
C2	0.492	-1.094	0.000
O3	-0.252	-1.999	0.000
F4	-1.276	0.456	0.000
F5	0.492	0.971	1.061
F6	0.492	0.971	-1.061
H7	1.580	-1.198	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5299	2.3751	1.2970	1.3124	1.3124	2.2068
C2	1.5299		1.1719	2.3512	2.3215	2.3215	1.0932
O3	2.3751	1.1719		2.6601	3.2405	3.2405	2.0001
F4	1.2970	2.3512	2.6601		2.1247	2.1247	3.3003
F5	1.3124	2.3215	3.2405	2.1247		2.1212	2.6483
F6	1.3124	2.3215	3.2405	2.1247	2.1212		2.6483
H7	2.2068	1.0932	2.0001	3.3003	2.6483	2.6483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.510	C1	C2	H7	113.507
C2	C1	F4	112.286	C2	C1	F5	109.285
C2	C1	F6	109.285	O3	C2	H7	123.983
F4	C1	F5	109.025	F4	C1	F6	109.025
F5	C1	F6	107.831

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HF/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	0.612
2	C	0.118
3	O	-0.305
4	F	-0.171
5	F	-0.207
6	F	-0.207
7	H	0.161

	x	y	z	Total
	1.844	0.316	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	3.777	0.293	0.000
y	0.293	4.003	0.000
z	0.000	0.000	2.933

<r²>	123.979
(<r²>)^1/2	11.135

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

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

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)