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	hartrees
Energy at 0K	-451.596273
Energy at 298.15K	-451.598648
HF Energy	-451.596273
Nuclear repulsion energy	253.020602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2983	2854	43.18
2	A'	1896	1813	108.90
3	A'	1419	1357	38.41
4	A'	1321	1264	139.73
5	A'	1212	1159	210.82
6	A'	852	815	35.24
7	A'	715	684	37.61
8	A'	530	507	15.66
9	A'	431	412	4.07
10	A'	253	242	5.73
11	A"	1191	1139	293.54
12	A"	976	933	15.14
13	A"	533	510	1.05
14	A"	304	291	1.00
15	A"	50	48	14.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.364	0.000
C2	0.498	-1.104	0.000
O3	-0.248	-2.030	0.000
F4	-1.297	0.463	0.000
F5	0.498	0.985	1.082
F6	0.498	0.985	-1.082
H7	1.598	-1.207	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5456	2.4091	1.3186	1.3367	1.3367	2.2284
C2	1.5456		1.1890	2.3834	2.3527	2.3527	1.1041
O3	2.4091	1.1890		2.7046	3.2888	3.2888	2.0209
F4	1.3186	2.3834	2.7046		2.1605	2.1605	3.3419
F5	1.3367	2.3527	3.2888	2.1605		2.1641	2.6798
F6	1.3367	2.3527	3.2888	2.1605	2.1641		2.6798
H7	2.2284	1.1041	2.0209	3.3419	2.6798	2.6798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.993	C1	C2	H7	113.441
C2	C1	F4	112.399	C2	C1	F5	109.211
C2	C1	F6	109.211	O3	C2	H7	123.566
F4	C1	F5	108.914	F4	C1	F6	108.914
F5	C1	F6	108.097

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.262
2	C	-0.050
3	O	-0.557
4	F	-0.343
5	F	-0.347
6	F	-0.347
7	H	0.382

	x	y	z	Total
	1.733	0.166	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	4.811	0.304	0.000
y	0.304	5.197	0.000
z	0.000	0.000	3.954

<r²>	127.528
(<r²>)^1/2	11.293

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)