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	hartrees
Energy at 0K	-451.508943
Energy at 298.15K	-451.511143
HF Energy	-451.508943
Nuclear repulsion energy	248.299706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2823	2827	79.70
2	A'	1774	1777	90.65
3	A'	1345	1347	25.64
4	A'	1233	1235	133.57
5	A'	1126	1127	192.52
6	A'	791	793	42.03
7	A'	665	666	27.70
8	A'	493	494	13.30
9	A'	404	404	3.98
10	A'	234	235	5.02
11	A"	1107	1108	254.61
12	A"	928	930	25.77
13	A"	496	497	0.57
14	A"	286	287	0.44
15	A"	72	72	8.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.362	0.000
C2	0.509	-1.113	0.000
O3	-0.244	-2.062	0.000
F4	-1.331	0.462	0.000
F5	0.509	1.002	1.105
F6	0.509	1.002	-1.105
H7	1.633	-1.189	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5552	2.4384	1.3501	1.3689	1.3689	2.2408
C2	1.5552		1.2116	2.4211	2.3863	2.3863	1.1269
O3	2.4384	1.2116		2.7478	3.3434	3.3434	2.0703
F4	1.3501	2.4211	2.7478		2.2129	2.2129	3.3921
F5	1.3689	2.3863	3.3434	2.2129		2.2104	2.6991
F6	1.3689	2.3863	3.3434	2.2129	2.2104		2.6991
H7	2.2408	1.1269	2.0703	3.3921	2.6991	2.6991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.119	C1	C2	H7	112.341
C2	C1	F4	112.695	C2	C1	F5	109.219
C2	C1	F6	109.219	O3	C2	H7	124.540
F4	C1	F5	108.950	F4	C1	F6	108.950
F5	C1	F6	107.681

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/cc-pVDZ

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	0.384
2	C	0.113
3	O	-0.110
4	F	-0.113
5	F	-0.139
6	F	-0.139
7	H	0.003

	x	y	z	Total
	1.351	0.129	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	4.009	0.311	0.000
y	0.311	4.185	0.000
z	0.000	0.000	2.839

<r²>	130.982
(<r²>)^1/2	11.445

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)