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	hartrees
Energy at 0K	-449.606511
Energy at 298.15K	-449.609240
HF Energy	-449.606511
Nuclear repulsion energy	256.669531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	2901	44.00
2	A'	2067	1886	129.02
3	A'	1534	1400	78.84
4	A'	1473	1344	201.54
5	A'	1355	1236	257.89
6	A'	930	849	45.94
7	A'	777	709	53.94
8	A'	582	531	22.55
9	A'	476	434	5.01
10	A'	281	256	8.25
11	A"	1350	1232	357.57
12	A"	1097	1001	20.80
13	A"	585	534	3.44
14	A"	350	319	0.99
15	A"	87	79	18.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.357	0.000
C2	0.493	-1.094	0.000
O3	-0.252	-1.997	0.000
F4	-1.279	0.456	0.000
F5	0.493	0.972	1.064
F6	0.493	0.972	-1.064
H7	1.581	-1.198	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5266	2.3702	1.3013	1.3173	1.3173	2.2041
C2	1.5266		1.1715	2.3544	2.3233	2.3233	1.0922
O3	2.3702	1.1715		2.6598	3.2409	3.2409	1.9995
F4	1.3013	2.3544	2.6598		2.1306	2.1306	3.3035
F5	1.3173	2.3233	3.2409	2.1306		2.1283	2.6497
F6	1.3173	2.3233	3.2409	2.1306	2.1283		2.6497
H7	2.2041	1.0922	1.9995	3.3035	2.6497	2.6497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.361	C1	C2	H7	113.593
C2	C1	F4	112.481	C2	C1	F5	109.337
C2	C1	F6	109.337	O3	C2	H7	124.046
F4	C1	F5	108.904	F4	C1	F6	108.904
F5	C1	F6	107.765

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/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	0.830
2	C	0.175
3	O	-0.312
4	F	-0.251
5	F	-0.276
6	F	-0.276
7	H	0.109

	x	y	z	Total
	1.941	0.114	0.000	1.944
CHELPG
AIM
ESP

<r²>	124.619
(<r²>)^1/2	11.163

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/6-311G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)