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	hartrees
Energy at 0K	-449.668676
Energy at 298.15K	-449.671378
HF Energy	-449.668676
Nuclear repulsion energy	256.679166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2860	38.08
2	A'	2052	1856	134.22
3	A'	1532	1386	74.36
4	A'	1464	1324	171.32
5	A'	1347	1219	234.25
6	A'	929	841	38.49
7	A'	778	704	51.53
8	A'	582	526	20.14
9	A'	473	428	4.12
10	A'	278	251	7.54
11	A"	1343	1215	323.16
12	A"	1097	993	18.07
13	A"	586	530	2.46
14	A"	348	315	1.41
15	A"	83	75	18.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.360	0.000
C2	0.492	-1.097	0.000
O3	-0.249	-2.004	0.000
F4	-1.278	0.463	0.000
F5	0.492	0.971	1.063
F6	0.492	0.971	-1.063
H7	1.578	-1.201	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5331	2.3783	1.2985	1.3151	1.3151	2.2082
C2	1.5331		1.1707	2.3600	2.3257	2.3257	1.0911
O3	2.3783	1.1707		2.6728	3.2447	3.2447	1.9960
F4	1.2985	2.3600	2.6728		2.1262	2.1262	3.3059
F5	1.3151	2.3257	3.2447	2.1262		2.1254	2.6510
F6	1.3151	2.3257	3.2447	2.1262	2.1254		2.6510
H7	2.2082	1.0911	1.9960	3.3059	2.6510	2.6510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.631	C1	C2	H7	113.524
C2	C1	F4	112.649	C2	C1	F5	109.250
C2	C1	F6	109.250	O3	C2	H7	123.845
F4	C1	F5	108.878	F4	C1	F6	108.878
F5	C1	F6	107.819

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HF/daug-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	3.282
2	C	-0.941
3	O	-1.129
4	F	-0.744
5	F	-0.660
6	F	-0.660
7	H	0.852

	x	y	z	Total
	1.957	0.218	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	4.265	0.321	0.000
y	0.321	4.591	0.000
z	0.000	0.000	3.517

<r²>	124.827
(<r²>)^1/2	11.173

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)