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	hartrees
Energy at 0K	-451.380748
Energy at 298.15K	-451.383243
HF Energy	-451.380748
Nuclear repulsion energy	253.295983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2897	45.94
2	A'	1938	1842	84.01
3	A'	1430	1359	63.35
4	A'	1385	1317	153.55
5	A'	1278	1215	171.70
6	A'	877	834	33.50
7	A'	719	683	40.36
8	A'	535	509	17.08
9	A'	440	418	3.90
10	A'	260	247	6.59
11	A"	1285	1222	288.32
12	A"	998	949	5.15
13	A"	536	510	1.94
14	A"	318	303	1.18
15	A"	91	87	12.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.360	0.000
C2	0.503	-1.095	0.000
O3	-0.266	-2.012	0.000
F4	-1.298	0.444	0.000
F5	0.503	0.984	1.082
F6	0.503	0.984	-1.082
H7	1.603	-1.206	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5328	2.3897	1.3229	1.3381	1.3381	2.2249
C2	1.5328		1.1963	2.3687	2.3441	2.3441	1.1052
O3	2.3897	1.1963		2.6635	3.2770	3.2770	2.0347
F4	1.3229	2.3687	2.6635		2.1692	2.1692	3.3367
F5	1.3381	2.3441	3.2770	2.1692		2.1637	2.6790
F6	1.3381	2.3441	3.2770	2.1692	2.1637		2.6790
H7	2.2249	1.1052	2.0347	3.3367	2.6790	2.6790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.749	C1	C2	H7	114.018
C2	C1	F4	111.874	C2	C1	F5	109.285
C2	C1	F6	109.285	O3	C2	H7	124.234
F4	C1	F5	109.206	F4	C1	F6	109.206
F5	C1	F6	107.898

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/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	0.791
2	C	0.206
3	O	-0.350
4	F	-0.249
5	F	-0.269
6	F	-0.269
7	H	0.141

	x	y	z	Total
	1.678	0.198	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	3.761	0.344	0.000
y	0.344	3.872	0.000
z	0.000	0.000	2.713

<r²>	126.411
(<r²>)^1/2	11.243

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)