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	hartrees
Energy at 0K	-451.379552
Energy at 298.15K	-451.382038
HF Energy	-451.379552
Nuclear repulsion energy	253.291275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	2903	46.43
2	A'	1939	1836	84.41
3	A'	1434	1358	60.27
4	A'	1386	1312	152.58
5	A'	1280	1212	176.59
6	A'	878	831	33.55
7	A'	719	681	40.18
8	A'	535	507	16.98
9	A'	440	416	3.89
10	A'	260	246	6.58
11	A"	1286	1218	288.01
12	A"	1000	947	5.52
13	A"	537	508	1.97
14	A"	319	302	1.16
15	A"	93	88	12.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.361	0.000
C2	0.503	-1.095	0.000
O3	-0.265	-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	1.602	-1.207	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5328	2.3904	1.3229	1.3381	1.3381	2.2251
C2	1.5328		1.1962	2.3685	2.3440	2.3440	1.1049
O3	2.3904	1.1962		2.6645	3.2774	3.2774	2.0334
F4	1.3229	2.3685	2.6645		2.1692	2.1692	3.3365
F5	1.3381	2.3440	3.2774	2.1692		2.1637	2.6794
F6	1.3381	2.3440	3.2774	2.1692	2.1637		2.6794
H7	2.2251	1.1049	2.0334	3.3365	2.6794	2.6794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.820	C1	C2	H7	114.059
C2	C1	F4	111.860	C2	C1	F5	109.283
C2	C1	F6	109.283	O3	C2	H7	124.120
F4	C1	F5	109.213	F4	C1	F6	109.213
F5	C1	F6	107.904

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	0.796
2	C	0.157
3	O	-0.343
4	F	-0.249
5	F	-0.269
6	F	-0.269
7	H	0.178

	x	y	z	Total
	1.669	0.206	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	3.742	0.346	0.000
y	0.346	3.863	0.000
z	0.000	0.000	2.702

<r²>	126.434
(<r²>)^1/2	11.244

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)