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	hartrees
Energy at 0K	-449.604770
Energy at 298.15K	-449.607489
HF Energy	-449.604770
Nuclear repulsion energy	256.662200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	2898	51.31
2	A'	2069	1872	130.05
3	A'	1546	1398	73.67
4	A'	1473	1333	199.14
5	A'	1357	1227	266.39
6	A'	931	842	46.56
7	A'	778	703	53.69
8	A'	582	526	22.41
9	A'	476	431	5.00
10	A'	281	254	8.23
11	A"	1350	1221	357.96
12	A"	1094	989	20.64
13	A"	585	529	3.49
14	A"	350	317	0.98
15	A"	87	79	18.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.358	0.000
C2	0.493	-1.093	0.000
O3	-0.251	-1.998	0.000
F4	-1.279	0.456	0.000
F5	0.493	0.972	1.064
F6	0.493	0.972	-1.064
H7	1.579	-1.201	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5266	2.3715	1.3013	1.3172	1.3172	2.2057
C2	1.5266		1.1714	2.3540	2.3232	2.3232	1.0913
O3	2.3715	1.1714		2.6615	3.2417	3.2417	1.9958
F4	1.3013	2.3540	2.6615		2.1306	2.1306	3.3038
F5	1.3172	2.3232	3.2417	2.1306		2.1283	2.6519
F6	1.3172	2.3232	3.2417	2.1306	2.1283		2.6519
H7	2.2057	1.0913	1.9958	3.3038	2.6519	2.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.489	C1	C2	H7	113.778
C2	C1	F4	112.453	C2	C1	F5	109.335
C2	C1	F6	109.335	O3	C2	H7	123.733
F4	C1	F5	108.913	F4	C1	F6	108.913
F5	C1	F6	107.779

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HF/6-311G*

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	0.841
2	C	0.059
3	O	-0.315
4	F	-0.251
5	F	-0.276
6	F	-0.276
7	H	0.218

	x	y	z	Total
	1.934	0.125	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	3.429	0.414	0.000
y	0.414	3.524	0.000
z	0.000	0.000	2.521

<r²>	124.662
(<r²>)^1/2	11.165

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)