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	hartrees
Energy at 0K	-451.494804
Energy at 298.15K	-451.497061
HF Energy	-451.494804
Nuclear repulsion energy	250.062165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2879	2835	62.92
2	A'	1793	1766	106.95
3	A'	1371	1350	25.50
4	A'	1235	1216	126.65
5	A'	1121	1104	208.89
6	A'	801	789	40.52
7	A'	681	670	31.16
8	A'	502	494	13.58
9	A'	407	401	4.31
10	A'	245	241	4.92
11	A"	1096	1079	264.05
12	A"	939	924	36.23
13	A"	509	501	0.25
14	A"	295	291	1.15
15	A"	67	66	12.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.363	0.000
C2	0.504	-1.113	0.000
O3	-0.240	-2.053	0.000
F4	-1.319	0.471	0.000
F5	0.504	0.993	1.097
F6	0.504	0.993	-1.097
H7	1.612	-1.195	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5565	2.4299	1.3356	1.3573	1.3573	2.2332
C2	1.5565		1.1989	2.4156	2.3749	2.3749	1.1106
O3	2.4299	1.1989		2.7457	3.3224	3.3224	2.0409
F4	1.3356	2.4156	2.7457		2.1910	2.1910	3.3714
F5	1.3573	2.3749	3.3224	2.1910		2.1942	2.6866
F6	1.3573	2.3749	3.3224	2.1910	2.1942		2.6866
H7	2.2332	1.1106	2.0409	3.3714	2.6866	2.6866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.217	C1	C2	H7	112.645
C2	C1	F4	113.060	C2	C1	F5	109.000
C2	C1	F6	109.000	O3	C2	H7	124.139
F4	C1	F5	108.894	F4	C1	F6	108.894
F5	C1	F6	107.864

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B97D3/aug-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	1.201
2	C	-0.052
3	O	-0.464
4	F	-0.326
5	F	-0.331
6	F	-0.331
7	H	0.303

	x	y	z	Total
	1.607	0.149	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	5.117	0.292	0.000
y	0.292	5.575	0.000
z	0.000	0.000	4.176

<r²>	130.157
(<r²>)^1/2	11.409

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)