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	hartrees
Energy at 0K	-451.436009
Energy at 298.15K	-451.438378
HF Energy	-451.436009
Nuclear repulsion energy	252.076293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	2880	39.30
2	A'	1905	1815	104.87
3	A'	1423	1355	39.89
4	A'	1331	1267	148.50
5	A'	1218	1161	223.74
6	A'	851	810	40.51
7	A'	706	672	38.05
8	A'	525	500	17.67
9	A'	428	408	4.54
10	A'	253	241	6.14
11	A"	1198	1141	320.93
12	A"	976	930	13.73
13	A"	525	500	1.41
14	A"	306	292	1.13
15	A"	58	55	15.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.365	0.000
C2	0.501	-1.105	0.000
O3	-0.252	-2.035	0.000
F4	-1.303	0.462	0.000
F5	0.501	0.988	1.087
F6	0.501	0.988	-1.087
H7	1.603	-1.209	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5476	2.4148	1.3247	1.3425	1.3425	2.2341
C2	1.5476		1.1966	2.3898	2.3581	2.3581	1.1066
O3	2.4148	1.1966		2.7084	3.2989	3.2989	2.0306
F4	1.3247	2.3898	2.7084		2.1712	2.1712	3.3524
F5	1.3425	2.3581	3.2989	2.1712		2.1735	2.6873
F6	1.3425	2.3581	3.2989	2.1712	2.1735		2.6873
H7	2.2341	1.1066	2.0306	3.3524	2.6873	2.6873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.760	C1	C2	H7	113.607
C2	C1	F4	112.383	C2	C1	F5	109.153
C2	C1	F6	109.153	O3	C2	H7	123.634
F4	C1	F5	108.983	F4	C1	F6	108.983
F5	C1	F6	108.093

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/cc-pVDZ

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	0.160
3	O	-0.300
4	F	-0.300
5	F	-0.283
6	F	-0.283
7	H	0.175

	x	y	z	Total
	1.856	0.091	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	4.472	0.417	0.000
y	0.417	4.782	0.000
z	0.000	0.000	3.489

<r²>	128.369
(<r²>)^1/2	11.330

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)