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	hartrees
Energy at 0K	-451.134090
Energy at 298.15K	-451.136484
HF Energy	-451.134090
Nuclear repulsion energy	252.854218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2998	2861	54.96
2	A'	1905	1818	85.12
3	A'	1422	1357	46.26
4	A'	1356	1294	145.74
5	A'	1248	1191	182.71
6	A'	864	825	35.66
7	A'	711	678	36.36
8	A'	527	503	15.86
9	A'	432	412	3.83
10	A'	251	239	6.30
11	A"	1243	1186	277.97
12	A"	992	947	8.67
13	A"	527	503	1.50
14	A"	303	290	0.93
15	A"	71	68	11.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.361	0.000
C2	0.502	-1.093	0.000
O3	-0.256	-2.021	0.000
F4	-1.302	0.448	0.000
F5	0.502	0.984	1.085
F6	0.502	0.984	-1.085
H7	1.605	-1.192	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5324	2.3980	1.3246	1.3408	1.3408	2.2196
C2	1.5324		1.1982	2.3726	2.3436	2.3436	1.1075
O3	2.3980	1.1982		2.6809	3.2837	3.2837	2.0376
F4	1.3246	2.3726	2.6809		2.1727	2.1727	3.3378
F5	1.3408	2.3436	3.2837	2.1727		2.1694	2.6701
F6	1.3408	2.3436	3.2837	2.1727	2.1694		2.6701
H7	2.2196	1.1075	2.0376	3.3378	2.6701	2.6701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.387	C1	C2	H7	113.474
C2	C1	F4	112.090	C2	C1	F5	109.128
C2	C1	F6	109.128	O3	C2	H7	124.139
F4	C1	F5	109.204	F4	C1	F6	109.204
F5	C1	F6	107.998

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/6-31G**

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	0.775
2	C	0.193
3	O	-0.345
4	F	-0.240
5	F	-0.260
6	F	-0.260
7	H	0.137

	x	y	z	Total
	1.597	0.310	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	3.803	0.344	0.000
y	0.344	3.996	0.000
z	0.000	0.000	2.762

<r²>	126.754
(<r²>)^1/2	11.259

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)