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	hartrees
Energy at 0K	-449.684939
Energy at 298.15K	-449.687648
HF Energy	-449.684939
Nuclear repulsion energy	256.755869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2868	40.73
2	A'	2055	1863	132.26
3	A'	1534	1390	75.69
4	A'	1466	1329	179.21
5	A'	1351	1224	238.95
6	A'	929	842	39.25
7	A'	779	706	51.88
8	A'	582	528	20.53
9	A'	473	429	4.13
10	A'	279	253	7.63
11	A"	1348	1221	330.74
12	A"	1099	996	18.57
13	A"	587	532	2.64
14	A"	348	316	1.26
15	A"	82	74	18.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.356	0.000
C2	0.491	-1.102	0.000
O3	-0.252	-2.006	0.000
F4	-1.274	0.471	0.000
F5	0.491	0.972	1.061
F6	0.491	0.972	-1.061
H7	1.576	-1.214	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5322	2.3776	1.2984	1.3148	1.3148	2.2109
C2	1.5322		1.1709	2.3642	2.3298	2.3298	1.0899
O3	2.3776	1.1709		2.6793	3.2482	3.2482	1.9919
F4	1.2984	2.3642	2.6793		2.1200	2.1200	3.3105
F5	1.3148	2.3298	3.2482	2.1200		2.1219	2.6614
F6	1.3148	2.3298	3.2482	2.1200	2.1219		2.6614
H7	2.2109	1.0899	1.9919	3.3105	2.6614	2.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.620	C1	C2	H7	113.882
C2	C1	F4	113.021	C2	C1	F5	109.597
C2	C1	F6	109.597	O3	C2	H7	123.498
F4	C1	F5	108.441	F4	C1	F6	108.441
F5	C1	F6	107.591

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HF/Def2TZVPP

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	0.710
2	C	0.243
3	O	-0.313
4	F	-0.216
5	F	-0.238
6	F	-0.238
7	H	0.051

	x	y	z	Total
	1.947	0.202	0.000	1.957
CHELPG
AIM
ESP

	x	y	z
x	3.930	0.374	0.000
y	0.374	4.169	0.000
z	0.000	0.000	3.138

<r²>	124.699
(<r²>)^1/2	11.167

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)