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	hartrees
Energy at 0K	-98.846284
Energy at 298.15K	-98.848920
HF Energy	-98.846284
Nuclear repulsion energy	140.256555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2935	56.89
2	A'	2062	1852	134.96
3	A'	1525	1370	83.51
4	A'	1476	1326	200.43
5	A'	1352	1214	242.65
6	A'	927	832	43.66
7	A'	765	687	55.04
8	A'	574	516	23.10
9	A'	469	422	4.68
10	A'	273	246	8.65
11	A"	1352	1214	370.29
12	A"	1080	970	12.29
13	A"	576	518	3.32
14	A"	341	306	1.12
15	A"	77	69	20.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.363	0.000
C2	0.499	-1.109	0.000
O3	-0.259	-2.025	0.000
F4	-1.289	0.469	0.000
F5	0.499	0.981	1.072
F6	0.499	0.981	-1.072
H7	1.589	-1.217	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5482	2.4043	1.3114	1.3275	1.3275	2.2281
C2	1.5482		1.1890	2.3842	2.3491	2.3491	1.0961
O3	2.4043	1.1890		2.6984	3.2806	3.2806	2.0172
F4	1.3114	2.3842	2.6984		2.1463	2.1463	3.3356
F5	1.3275	2.3491	3.2806	2.1463		2.1443	2.6781
F6	1.3275	2.3491	3.2806	2.1463	2.1443		2.6781
H7	2.2281	1.0961	2.0172	3.3356	2.6781	2.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.347	C1	C2	H7	113.737
C2	C1	F4	112.707	C2	C1	F5	109.304
C2	C1	F6	109.304	O3	C2	H7	123.916
F4	C1	F5	108.838	F4	C1	F6	108.838
F5	C1	F6	107.727

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HF/CEP-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	0.537
2	C	-0.046
3	O	-0.128
4	F	-0.160
5	F	-0.192
6	F	-0.192
7	H	0.181

	x	y	z	Total
	2.093	0.189	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	3.475	0.405	0.000
y	0.405	3.782	0.000
z	0.000	0.000	2.714

<r²>	102.310
(<r²>)^1/2	10.115

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)