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	hartrees
Energy at 0K	-451.412400
Energy at 298.15K	-451.414635
HF Energy	-451.412400
Nuclear repulsion energy	246.868338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2950	32.56
2	A'	1765	1698	54.16
3	A'	1429	1375	31.13
4	A'	1276	1228	95.87
5	A'	1181	1136	181.86
6	A'	817	786	49.77
7	A'	667	641	28.40
8	A'	492	473	21.83
9	A'	412	396	6.22
10	A'	249	240	6.47
11	A"	1167	1123	236.48
12	A"	985	948	18.65
13	A"	490	472	2.56
14	A"	296	285	1.15
15	A"	60	58	15.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.348	0.000
C2	0.515	-1.094	0.000
O3	-0.242	-2.056	0.000
F4	-1.350	0.445	0.000
F5	0.515	1.005	1.120
F6	0.515	1.005	-1.120
H7	1.610	-1.177	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5249	2.4184	1.3729	1.3899	1.3899	2.2033
C2	1.5249		1.2243	2.4174	2.3794	2.3794	1.0980
O3	2.4184	1.2243		2.7346	3.3465	3.3465	2.0502
F4	1.3729	2.4174	2.7346		2.2464	2.2464	3.3746
F5	1.3899	2.3794	3.3465	2.2464		2.2404	2.6862
F6	1.3899	2.3794	3.3465	2.2464	2.2404		2.6862
H7	2.2033	1.0980	2.0502	3.3746	2.6862	2.6862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.835	C1	C2	H7	113.282
C2	C1	F4	112.968	C2	C1	F5	109.354
C2	C1	F6	109.354	O3	C2	H7	123.884
F4	C1	F5	108.801	F4	C1	F6	108.801
F5	C1	F6	107.409

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/6-31G

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	0.736
2	C	0.184
3	O	-0.307
4	F	-0.254
5	F	-0.267
6	F	-0.267
7	H	0.177

	x	y	z	Total
	1.864	-0.135	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	3.593	0.537	0.000
y	0.537	3.753	0.000
z	0.000	0.000	2.564

<r²>	132.233
(<r²>)^1/2	11.499

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)