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	hartrees
Energy at 0K	-451.394592
Energy at 298.15K	-451.396945
HF Energy	-451.394592
Nuclear repulsion energy	251.572255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2881	42.40
2	A'	1876	1801	101.03
3	A'	1406	1350	37.20
4	A'	1314	1261	144.70
5	A'	1200	1152	214.82
6	A'	843	809	39.70
7	A'	699	671	35.63
8	A'	518	497	16.97
9	A'	423	407	4.51
10	A'	248	238	5.86
11	A"	1180	1133	310.05
12	A"	976	937	15.84
13	A"	520	499	1.12
14	A"	306	293	1.36
15	A"	72	70	14.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.360	0.000
C2	0.504	-1.104	0.000
O3	-0.252	-2.036	0.000
F4	-1.309	0.462	0.000
F5	0.504	0.988	1.090
F6	0.504	0.988	-1.090
H7	1.606	-1.202	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5426	2.4108	1.3293	1.3486	1.3486	2.2285
C2	1.5426		1.1997	2.3953	2.3585	2.3585	1.1066
O3	2.4108	1.1997		2.7126	3.3017	3.3017	2.0360
F4	1.3293	2.3953	2.7126		2.1790	2.1790	3.3565
F5	1.3486	2.3585	3.3017	2.1790		2.1792	2.6831
F6	1.3486	2.3585	3.3017	2.1790	2.1792		2.6831
H7	2.2285	1.1066	2.0360	3.3565	2.6831	2.6831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.576	C1	C2	H7	113.510
C2	C1	F4	112.819	C2	C1	F5	109.138
C2	C1	F6	109.138	O3	C2	H7	123.914
F4	C1	F5	108.916	F4	C1	F6	108.916
F5	C1	F6	107.790

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31+G**

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	0.810
2	C	0.142
3	O	-0.286
4	F	-0.291
5	F	-0.274
6	F	-0.274
7	H	0.173

	x	y	z	Total
	1.790	0.090	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	4.526	0.408	0.000
y	0.408	4.860	0.000
z	0.000	0.000	3.529

<r²>	128.761
(<r²>)^1/2	11.347

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)