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	hartrees
Energy at 0K	-449.581771
Energy at 298.15K	-449.584114
HF Energy	-449.581771
Nuclear repulsion energy	253.486823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2856	2823	47.33
2	A'	1849	1828	97.72
3	A'	1353	1338	42.62
4	A'	1293	1278	151.57
5	A'	1181	1168	181.89
6	A'	842	832	32.21
7	A'	701	693	34.24
8	A'	518	512	16.23
9	A'	422	417	4.36
10	A'	244	241	6.12
11	A"	1157	1144	306.12
12	A"	944	933	9.72
13	A"	523	517	0.96
14	A"	292	289	1.01
15	A"	78	77	12.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.360	0.000
C2	0.500	-1.091	0.000
O3	-0.253	-2.017	0.000
F4	-1.298	0.451	0.000
F5	0.500	0.981	1.082
F6	0.500	0.981	-1.082
H7	1.615	-1.186	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5294	2.3927	1.3182	1.3378	1.3378	2.2237
C2	1.5294		1.1937	2.3685	2.3372	2.3372	1.1190
O3	2.3927	1.1937		2.6802	3.2750	3.2750	2.0442
F4	1.3182	2.3685	2.6802		2.1648	2.1648	3.3414
F5	1.3378	2.3372	3.2750	2.1648		2.1645	2.6663
F6	1.3378	2.3372	3.2750	2.1648	2.1645		2.6663
H7	2.2237	1.1190	2.0442	3.3414	2.6663	2.6663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.492	C1	C2	H7	113.298
C2	C1	F4	112.349	C2	C1	F5	109.021
C2	C1	F6	109.021	O3	C2	H7	124.211
F4	C1	F5	109.182	F4	C1	F6	109.182
F5	C1	F6	107.991

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: SVWN/TZVP

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	0.315
2	C	0.031
3	O	-0.185
4	F	-0.089
5	F	-0.111
6	F	-0.111
7	H	0.149

	x	y	z	Total
	1.654	0.143	0.000	1.660
CHELPG
AIM
ESP

	x	y	z
x	4.432	0.398	0.000
y	0.398	4.688	0.000
z	0.000	0.000	3.377

<r²>	127.085
(<r²>)^1/2	11.273

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)