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	hartrees
Energy at 0K	-444.845246
Energy at 298.15K	-444.846924
HF Energy	-444.845246
Nuclear repulsion energy	241.734145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	2857	21.44
2	A'	1872	1653	17.14
3	A'	1461	1291	47.32
4	A'	1331	1176	62.93
5	A'	1174	1037	73.30
6	A'	821	725	5.33
7	A'	654	578	24.88
8	A'	470	415	9.45
9	A'	384	339	2.33
10	A'	195	172	2.08
11	A"	1305	1152	122.45
12	A"	905	799	0.64
13	A"	466	412	1.52
14	A"	258	228	0.96
15	A"	35	31	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	0.386	0.000
C2	0.521	-1.158	0.000
O3	-0.258	-2.126	0.000
F4	-1.360	0.467	0.000
F5	0.521	1.038	1.132
F6	0.521	1.038	-1.132
H7	1.640	-1.252	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.6209	2.5282	1.3897	1.3965	1.3965	2.2990
C2	1.6209		1.2422	2.4850	2.4707	2.4707	1.1235
O3	2.5282	1.2422		2.8169	3.4494	3.4494	2.0894
F4	1.3897	2.4850	2.8169		2.2682	2.2682	3.4576
F5	1.3965	2.4707	3.4494	2.2682		2.2644	2.7896
F6	1.3965	2.4707	3.4494	2.2682	2.2644		2.7896
H7	2.2990	1.1235	2.0894	3.4576	2.7896	2.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.478	C1	C2	H7	112.535
C2	C1	F4	111.027	C2	C1	F5	109.715
C2	C1	F6	109.715	O3	C2	H7	123.987
F4	C1	F5	108.996	F4	C1	F6	108.996
F5	C1	F6	108.342

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/STO-3G

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	0.276
2	C	0.063
3	O	-0.139
4	F	-0.090
5	F	-0.095
6	F	-0.095
7	H	0.081

	x	y	z	Total
	1.057	0.210	0.000	1.078
CHELPG
AIM
ESP

	x	y	z
x	2.289	0.305	0.000
y	0.305	2.661	0.000
z	0.000	0.000	1.581

<r²>	135.187
(<r²>)^1/2	11.627

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)