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	hartrees
Energy at 0K	-451.330097
Energy at 298.15K	-451.332312
HF Energy	-451.330097
Nuclear repulsion energy	249.063587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2915	2865	58.92
2	A'	1800	1769	105.21
3	A'	1374	1351	26.06
4	A'	1244	1222	134.90
5	A'	1128	1109	221.61
6	A'	800	786	45.72
7	A'	672	661	30.67
8	A'	497	488	15.37
9	A'	405	398	4.65
10	A'	244	240	5.20
11	A"	1103	1084	295.01
12	A"	937	921	30.97
13	A"	500	492	0.40
14	A"	295	290	1.23
15	A"	65	64	13.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.362	0.000
C2	0.508	-1.114	0.000
O3	-0.245	-2.058	0.000
F4	-1.325	0.471	0.000
F5	0.508	0.996	1.102
F6	0.508	0.996	-1.102
H7	1.616	-1.201	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5566	2.4340	1.3426	1.3642	1.3642	2.2386
C2	1.5566		1.2077	2.4223	2.3806	2.3806	1.1120
O3	2.4340	1.2077		2.7492	3.3331	3.3331	2.0496
F4	1.3426	2.4223	2.7492		2.2019	2.2019	3.3826
F5	1.3642	2.3806	3.3331	2.2019		2.2047	2.6963
F6	1.3642	2.3806	3.3331	2.2019	2.2047		2.6963
H7	2.2386	1.1120	2.0496	3.3826	2.6963	2.6963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.345	C1	C2	H7	113.076
C2	C1	F4	112.344	C2	C1	F5	108.947
C2	C1	F6	108.947	O3	C2	H7	123.578
F4	C1	F5	109.112	F4	C1	F6	109.112
F5	C1	F6	108.296

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B97D3/6-31+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	0.792
2	C	0.128
3	O	-0.271
4	F	-0.278
5	F	-0.266
6	F	-0.266
7	H	0.161

	x	y	z	Total
	1.701	0.074	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	4.787	0.400	0.000
y	0.400	5.209	0.000
z	0.000	0.000	3.742

<r²>	131.037
(<r²>)^1/2	11.447

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)