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	hartrees
Energy at 0K	-451.249547
Energy at 298.15K	-451.251916
HF Energy	-451.249547
Nuclear repulsion energy	248.791156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3126	17.98
2	A'	1827	1827	51.22
3	A'	1435	1435	54.67
4	A'	1337	1337	103.51
5	A'	1252	1252	173.31
6	A'	850	850	42.79
7	A'	689	689	36.41
8	A'	507	507	25.08
9	A'	427	427	6.69
10	A'	253	253	7.18
11	A"	1250	1250	259.87
12	A"	1007	1007	4.69
13	A"	510	510	3.64
14	A"	310	310	1.66
15	A"	74	74	16.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	0.348	0.000
C2	0.513	-1.090	0.000
O3	-0.255	-2.035	0.000
F4	-1.336	0.437	0.000
F5	0.513	0.999	1.110
F6	0.513	0.999	-1.110
H7	1.604	-1.188	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5193	2.3995	1.3620	1.3766	1.3766	2.2036
C2	1.5193		1.2179	2.3979	2.3656	2.3656	1.0947
O3	2.3995	1.2179		2.6980	3.3208	3.3208	2.0426
F4	1.3620	2.3979	2.6980		2.2282	2.2282	3.3584
F5	1.3766	2.3656	3.3208	2.2282		2.2193	2.6839
F6	1.3766	2.3656	3.3208	2.2282	2.2193		2.6839
H7	2.2036	1.0947	2.0426	3.3584	2.6839	2.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.090	C1	C2	H7	113.932
C2	C1	F4	112.547	C2	C1	F5	109.452
C2	C1	F6	109.452	O3	C2	H7	123.978
F4	C1	F5	108.910	F4	C1	F6	108.910
F5	C1	F6	107.436

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	0.788
2	C	0.176
3	O	-0.317
4	F	-0.276
5	F	-0.289
6	F	-0.289
7	H	0.206

	x	y	z	Total
	1.999	-0.229	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	3.473	0.550	0.000
y	0.550	3.523	0.000
z	0.000	0.000	2.459

<r²>	130.599
(<r²>)^1/2	11.428

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)