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	hartrees
Energy at 0K	-451.275913
Energy at 298.15K	-451.278167
HF Energy	-451.275913
Nuclear repulsion energy	250.165012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2850	2830	65.07
2	A'	1794	1781	92.45
3	A'	1354	1345	26.03
4	A'	1246	1238	129.38
5	A'	1135	1127	187.75
6	A'	809	803	36.02
7	A'	680	675	30.86
8	A'	501	497	13.34
9	A'	408	405	3.83
10	A'	238	237	5.16
11	A"	1111	1104	258.02
12	A"	935	929	21.71
13	A"	506	502	0.47
14	A"	289	287	0.88
15	A"	74	73	10.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.362	0.000
C2	0.505	-1.107	0.000
O3	-0.243	-2.049	0.000
F4	-1.319	0.463	0.000
F5	0.505	0.994	1.097
F6	0.505	0.994	-1.097
H7	1.618	-1.190	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5492	2.4251	1.3371	1.3573	1.3573	2.2319
C2	1.5492		1.2030	2.4065	2.3697	2.3697	1.1161
O3	2.4251	1.2030		2.7324	3.3196	3.3196	2.0500
F4	1.3371	2.4065	2.7324		2.1935	2.1935	3.3700
F5	1.3573	2.3697	3.3196	2.1935		2.1939	2.6850
F6	1.3573	2.3697	3.3196	2.1935	2.1939		2.6850
H7	2.2319	1.1161	2.0500	3.3700	2.6850	2.6850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.072	C1	C2	H7	112.720
C2	C1	F4	112.770	C2	C1	F5	109.062
C2	C1	F6	109.062	O3	C2	H7	124.208
F4	C1	F5	108.996	F4	C1	F6	108.996
F5	C1	F6	107.836

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

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	0.427
2	C	0.058
3	O	-0.162
4	F	-0.111
5	F	-0.136
6	F	-0.136
7	H	0.059

	x	y	z	Total
	1.500	0.202	0.000	1.514
CHELPG
AIM
ESP

	x	y	z
x	4.501	0.308	0.000
y	0.308	4.816	0.000
z	0.000	0.000	3.466

<r²>	129.698
(<r²>)^1/2	11.389

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)