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	hartrees
Energy at 0K	-451.262654
Energy at 298.15K	-451.265090
HF Energy	-451.262654
Nuclear repulsion energy	253.148159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2974	2857	56.60
2	A'	1895	1820	100.25
3	A'	1409	1354	42.55
4	A'	1332	1279	161.78
5	A'	1221	1172	215.49
6	A'	855	821	39.31
7	A'	714	686	37.98
8	A'	530	509	16.70
9	A'	434	417	4.42
10	A'	252	242	6.32
11	A"	1205	1157	304.84
12	A"	990	951	17.13
13	A"	533	512	1.40
14	A"	309	296	0.87
15	A"	79	76	12.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.359	0.000
C2	0.500	-1.097	0.000
O3	-0.251	-2.021	0.000
F4	-1.301	0.453	0.000
F5	0.500	0.984	1.083
F6	0.500	0.984	-1.083
H7	1.603	-1.192	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5342	2.3953	1.3220	1.3397	1.3397	2.2177
C2	1.5342		1.1908	2.3762	2.3460	2.3460	1.1072
O3	2.3953	1.1908		2.6873	3.2812	3.2812	2.0318
F4	1.3220	2.3762	2.6873		2.1672	2.1672	3.3373
F5	1.3397	2.3460	3.2812	2.1672		2.1652	2.6687
F6	1.3397	2.3460	3.2812	2.1672	2.1652		2.6687
H7	2.2177	1.1072	2.0318	3.3373	2.6687	2.6687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.546	C1	C2	H7	113.197
C2	C1	F4	112.390	C2	C1	F5	109.245
C2	C1	F6	109.245	O3	C2	H7	124.256
F4	C1	F5	109.019	F4	C1	F6	109.019
F5	C1	F6	107.815

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/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	0.589
2	C	0.088
3	O	-0.229
4	F	-0.173
5	F	-0.197
6	F	-0.197
7	H	0.120

	x	y	z	Total
	1.630	0.129	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	3.818	0.372	0.000
y	0.372	3.950	0.000
z	0.000	0.000	2.804

<r²>	127.038
(<r²>)^1/2	11.271

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)