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	hartrees
Energy at 0K	-451.588566
Energy at 298.15K	-451.590946
HF Energy	-451.588566
Nuclear repulsion energy	253.165239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2981	2850	48.84
2	A'	1900	1816	102.21
3	A'	1420	1358	39.58
4	A'	1329	1270	149.18
5	A'	1220	1166	210.42
6	A'	855	817	35.10
7	A'	717	685	38.21
8	A'	532	509	15.64
9	A'	432	413	3.92
10	A'	254	243	5.99
11	A"	1201	1148	294.70
12	A"	977	934	14.67
13	A"	535	511	1.24
14	A"	304	290	0.74
15	A"	49	47	13.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.365	0.000
C2	0.498	-1.102	0.000
O3	-0.249	-2.028	0.000
F4	-1.297	0.459	0.000
F5	0.498	0.984	1.082
F6	0.498	0.984	-1.082
H7	1.598	-1.204	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5437	2.4070	1.3184	1.3362	1.3362	2.2262
C2	1.5437		1.1890	2.3797	2.3505	2.3505	1.1043
O3	2.4070	1.1890		2.6991	3.2864	3.2864	2.0220
F4	1.3184	2.3797	2.6991		2.1609	2.1609	3.3388
F5	1.3362	2.3505	3.2864	2.1609		2.1638	2.6771
F6	1.3362	2.3505	3.2864	2.1609	2.1638		2.6771
H7	2.2262	1.1043	2.0220	3.3388	2.6771	2.6771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.953	C1	C2	H7	113.394
C2	C1	F4	112.262	C2	C1	F5	109.199
C2	C1	F6	109.199	O3	C2	H7	123.653
F4	C1	F5	108.983	F4	C1	F6	108.983
F5	C1	F6	108.127

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/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	0.482
2	C	0.090
3	O	-0.196
4	F	-0.134
5	F	-0.160
6	F	-0.160
7	H	0.077

	x	y	z	Total
	1.678	0.179	0.000	1.688
CHELPG
AIM
ESP

	x	y	z
x	4.212	0.337	0.000
y	0.337	4.469	0.000
z	0.000	0.000	3.285

<r²>	127.156
(<r²>)^1/2	11.276

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)