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	hartrees
Energy at 0K	-451.559632
Energy at 298.15K	-451.562072
HF Energy	-451.559632
Nuclear repulsion energy	253.210034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2984	2854	55.69
2	A'	1897	1815	100.97
3	A'	1414	1352	42.79
4	A'	1333	1275	162.71
5	A'	1223	1170	218.24
6	A'	856	819	39.12
7	A'	715	684	38.44
8	A'	531	508	16.80
9	A'	434	415	4.45
10	A'	252	241	6.32
11	A"	1207	1155	306.20
12	A"	992	949	17.52
13	A"	535	511	1.42
14	A"	309	296	0.88
15	A"	79	76	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.359	0.000
C2	0.500	-1.098	0.000
O3	-0.251	-2.021	0.000
F4	-1.300	0.454	0.000
F5	0.500	0.984	1.082
F6	0.500	0.984	-1.082
H7	1.602	-1.193	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5351	2.3958	1.3213	1.3391	1.3391	2.2175
C2	1.5351		1.1902	2.3768	2.3463	2.3463	1.1057
O3	2.3958	1.1902		2.6884	3.2810	3.2810	2.0296
F4	1.3213	2.3768	2.6884		2.1660	2.1660	3.3364
F5	1.3391	2.3463	3.2810	2.1660		2.1642	2.6687
F6	1.3391	2.3463	3.2810	2.1660	2.1642		2.6687
H7	2.2175	1.1057	2.0296	3.3364	2.6687	2.6687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.562	C1	C2	H7	113.215
C2	C1	F4	112.412	C2	C1	F5	109.245
C2	C1	F6	109.245	O3	C2	H7	124.223
F4	C1	F5	109.006	F4	C1	F6	109.006
F5	C1	F6	107.818

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

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	0.600
2	C	0.098
3	O	-0.235
4	F	-0.178
5	F	-0.202
6	F	-0.202
7	H	0.119

	x	y	z	Total
	1.644	0.124	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	3.797	0.374	0.000
y	0.374	3.938	0.000
z	0.000	0.000	2.795

<r²>	126.991
(<r²>)^1/2	11.269

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)