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	hartrees
Energy at 0K	-448.666106
Energy at 298.15K	-448.668377
HF Energy	-448.666106
Nuclear repulsion energy	249.582161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	2921	45.41
2	A'	1800	1728	44.04
3	A'	1457	1399	45.63
4	A'	1317	1265	110.27
5	A'	1237	1188	151.50
6	A'	837	804	33.66
7	A'	688	660	28.48
8	A'	499	479	20.10
9	A'	421	404	5.17
10	A'	229	220	6.77
11	A"	1258	1208	228.28
12	A"	1035	993	4.23
13	A"	508	488	3.29
14	A"	277	266	0.46
15	A"	70	67	11.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.358	0.000
C2	0.507	-1.078	0.000
O3	-0.229	-2.049	0.000
F4	-1.337	0.432	0.000
F5	0.507	0.997	1.103
F6	0.507	0.997	-1.103
H7	1.605	-1.117	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5182	2.4187	1.3531	1.3670	1.3670	2.1692
C2	1.5182		1.2182	2.3838	2.3501	2.3501	1.0984
O3	2.4187	1.2182		2.7173	3.3220	3.3220	2.0570
F4	1.3531	2.3838	2.7173		2.2221	2.2221	3.3249
F5	1.3670	2.3501	3.3220	2.2221		2.2056	2.6247
F6	1.3670	2.3501	3.3220	2.2221	2.2056		2.6247
H7	2.1692	1.0984	2.0570	3.3249	2.6247	2.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.866	C1	C2	H7	110.976
C2	C1	F4	112.120	C2	C1	F5	108.971
C2	C1	F6	108.971	O3	C2	H7	125.158
F4	C1	F5	109.555	F4	C1	F6	109.555
F5	C1	F6	107.559

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/3-21G*

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	0.782
2	C	0.175
3	O	-0.370
4	F	-0.268
5	F	-0.275
6	F	-0.275
7	H	0.231

	x	y	z	Total
	1.554	0.091	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	3.221	0.439	0.000
y	0.439	3.337	0.000
z	0.000	0.000	2.188

<r²>	129.579
(<r²>)^1/2	11.383

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)