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	hartrees
Energy at 0K	-448.952844
Energy at 298.15K	-448.955102
HF Energy	-448.952844
Nuclear repulsion energy	250.012395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	2924	43.03
2	A'	1800	1722	43.88
3	A'	1457	1394	47.35
4	A'	1319	1262	110.31
5	A'	1241	1187	152.31
6	A'	837	801	32.82
7	A'	686	656	29.76
8	A'	496	474	20.52
9	A'	418	400	5.44
10	A'	221	211	6.86
11	A"	1263	1208	230.89
12	A"	1033	989	3.59
13	A"	505	483	3.54
14	A"	272	260	0.43
15	A"	71	68	12.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.356	0.000
C2	0.507	-1.080	0.000
O3	-0.237	-2.042	0.000
F4	-1.332	0.427	0.000
F5	0.507	0.998	1.100
F6	0.507	0.998	-1.100
H7	1.601	-1.128	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5174	2.4117	1.3511	1.3646	1.3646	2.1709
C2	1.5174		1.2163	2.3780	2.3509	2.3509	1.0952
O3	2.4117	1.2163		2.7016	3.3173	3.3173	2.0528
F4	1.3511	2.3780	2.7016		2.2178	2.2178	3.3203
F5	1.3646	2.3509	3.3173	2.2178		2.2005	2.6318
F6	1.3646	2.3509	3.3173	2.2178	2.2005		2.6318
H7	2.1709	1.0952	2.0528	3.3203	2.6318	2.6318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.455	C1	C2	H7	111.361
C2	C1	F4	111.861	C2	C1	F5	109.202
C2	C1	F6	109.202	O3	C2	H7	125.184
F4	C1	F5	109.503	F4	C1	F6	109.503
F5	C1	F6	107.467

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/3-21G

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	0.783
2	C	0.182
3	O	-0.368
4	F	-0.270
5	F	-0.278
6	F	-0.278
7	H	0.229

	x	y	z	Total
	1.589	0.024	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	3.211	0.438	0.000
y	0.438	3.315	0.000
z	0.000	0.000	2.175

<r²>	129.126
(<r²>)^1/2	11.363

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)