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	hartrees
Energy at 0K	-451.746643
Energy at 298.15K	-451.749016
HF Energy	-451.746643
Nuclear repulsion energy	251.936491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2955	2845	48.67
2	A'	1854	1785	103.15
3	A'	1404	1352	31.83
4	A'	1291	1243	135.61
5	A'	1181	1137	213.57
6	A'	835	804	38.62
7	A'	703	677	35.49
8	A'	520	501	15.49
9	A'	424	408	4.15
10	A'	252	243	5.70
11	A"	1159	1115	279.19
12	A"	977	940	25.11
13	A"	525	506	0.82
14	A"	308	296	1.12
15	A"	74	71	13.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.365	0.000
C2	0.500	-1.106	0.000
O3	-0.245	-2.035	0.000
F4	-1.304	0.461	0.000
F5	0.500	0.988	1.088
F6	0.500	0.988	-1.088
H7	1.601	-1.203	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5478	2.4146	1.3248	1.3433	1.3433	2.2290
C2	1.5478		1.1915	2.3894	2.3591	2.3591	1.1051
O3	2.4146	1.1915		2.7116	3.2982	3.2982	2.0247
F4	1.3248	2.3894	2.7116		2.1717	2.1717	3.3481
F5	1.3433	2.3591	3.2982	2.1717		2.1753	2.6827
F6	1.3433	2.3591	3.2982	2.1717	2.1753		2.6827
H7	2.2290	1.1051	2.0247	3.3481	2.6827	2.6827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.107	C1	C2	H7	113.270
C2	C1	F4	112.336	C2	C1	F5	109.170
C2	C1	F6	109.170	O3	C2	H7	123.622
F4	C1	F5	108.971	F4	C1	F6	108.971
F5	C1	F6	108.133

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/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	0.517
2	C	0.075
3	O	-0.192
4	F	-0.149
5	F	-0.171
6	F	-0.171
7	H	0.091

	x	y	z	Total
	1.695	0.120	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	4.434	0.348	0.000
y	0.348	4.735	0.000
z	0.000	0.000	3.524

<r²>	128.480
(<r²>)^1/2	11.335

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)