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	hartrees
Energy at 0K	-451.553506
Energy at 298.15K	-451.555924
HF Energy	-451.553506
Nuclear repulsion energy	253.602217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2994	2870	61.95
2	A'	1903	1824	100.70
3	A'	1422	1363	42.21
4	A'	1335	1280	164.24
5	A'	1228	1177	221.11
6	A'	858	823	38.71
7	A'	715	685	38.73
8	A'	530	508	16.98
9	A'	433	415	4.58
10	A'	249	239	6.41
11	A"	1211	1161	311.17
12	A"	986	945	14.60
13	A"	533	511	1.60
14	A"	306	293	0.84
15	A"	81	77	12.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.359	0.000
C2	0.500	-1.096	0.000
O3	-0.255	-2.015	0.000
F4	-1.297	0.449	0.000
F5	0.500	0.984	1.081
F6	0.500	0.984	-1.081
H7	1.599	-1.201	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5327	2.3905	1.3198	1.3370	1.3370	2.2199
C2	1.5327		1.1888	2.3696	2.3441	2.3441	1.1043
O3	2.3905	1.1888		2.6756	3.2758	3.2758	2.0245
F4	1.3198	2.3696	2.6756		2.1635	2.1635	3.3328
F5	1.3370	2.3441	3.2758	2.1635		2.1614	2.6739
F6	1.3370	2.3441	3.2758	2.1635	2.1614		2.6739
H7	2.2199	1.1043	2.0245	3.3328	2.6739	2.6739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.391	C1	C2	H7	113.676
C2	C1	F4	112.126	C2	C1	F5	109.348
C2	C1	F6	109.348	O3	C2	H7	123.932
F4	C1	F5	109.033	F4	C1	F6	109.033
F5	C1	F6	107.856

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/6-311G*

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	0.596
2	C	-0.004
3	O	-0.230
4	F	-0.174
5	F	-0.198
6	F	-0.198
7	H	0.206

	x	y	z	Total
	1.649	0.094	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	3.782	0.367	0.000
y	0.367	3.908	0.000
z	0.000	0.000	2.772

<r²>	126.594
(<r²>)^1/2	11.251

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)