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	hartrees
Energy at 0K	-451.093422
Energy at 298.15K	-451.095640
HF Energy	-451.093422
Nuclear repulsion energy	249.846718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2870	2831	70.30
2	A'	1808	1783	80.73
3	A'	1369	1350	30.01
4	A'	1276	1259	131.68
5	A'	1171	1155	169.51
6	A'	819	808	35.89
7	A'	677	667	29.71
8	A'	499	493	13.64
9	A'	408	403	3.57
10	A'	237	234	5.46
11	A"	1159	1143	253.01
12	A"	944	931	10.74
13	A"	501	494	0.72
14	A"	284	280	0.82
15	A"	66	65	9.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.365	0.000
C2	0.507	-1.101	0.000
O3	-0.251	-2.046	0.000
F4	-1.321	0.452	0.000
F5	0.507	0.995	1.100
F6	0.507	0.995	-1.100
H7	1.623	-1.189	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5453	2.4254	1.3412	1.3589	1.3589	2.2342
C2	1.5453		1.2117	2.3986	2.3668	2.3668	1.1190
O3	2.4254	1.2117		2.7169	3.3212	3.3212	2.0607
F4	1.3412	2.3986	2.7169		2.2017	2.2017	3.3701
F5	1.3589	2.3668	3.3212	2.2017		2.1995	2.6875
F6	1.3589	2.3668	3.3212	2.2017	2.1995		2.6875
H7	2.2342	1.1190	2.0607	3.3701	2.6875	2.6875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.758	C1	C2	H7	113.000
C2	C1	F4	112.202	C2	C1	F5	108.992
C2	C1	F6	108.992	O3	C2	H7	124.241
F4	C1	F5	109.258	F4	C1	F6	109.258
F5	C1	F6	108.049

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/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	0.677
2	C	0.180
3	O	-0.316
4	F	-0.207
5	F	-0.225
6	F	-0.225
7	H	0.116

	x	y	z	Total
	1.427	0.366	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	4.010	0.326	0.000
y	0.326	4.291	0.000
z	0.000	0.000	2.906

<r²>	129.231
(<r²>)^1/2	11.368

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)