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	hartrees
Energy at 0K	-451.227311
Energy at 298.15K	-451.229560
HF Energy	-451.227311
Nuclear repulsion energy	249.964754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2856	2826	80.51
2	A'	1803	1784	96.50
3	A'	1366	1352	26.78
4	A'	1249	1236	141.61
5	A'	1140	1128	204.01
6	A'	809	800	41.90
7	A'	679	672	30.94
8	A'	502	497	14.13
9	A'	410	406	4.29
10	A'	239	236	5.44
11	A"	1117	1105	275.20
12	A"	936	926	23.29
13	A"	505	500	0.58
14	A"	291	288	0.77
15	A"	78	77	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.362	0.000
C2	0.505	-1.106	0.000
O3	-0.244	-2.048	0.000
F4	-1.321	0.458	0.000
F5	0.505	0.996	1.098
F6	0.505	0.996	-1.098
H7	1.620	-1.194	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5479	2.4243	1.3396	1.3591	1.3591	2.2355
C2	1.5479		1.2037	2.4045	2.3714	2.3714	1.1183
O3	2.4243	1.2037		2.7278	3.3214	3.3214	2.0504
F4	1.3396	2.4045	2.7278		2.1974	2.1974	3.3733
F5	1.3591	2.3714	3.3214	2.1974		2.1966	2.6916
F6	1.3591	2.3714	3.3214	2.1974	2.1966		2.6916
H7	2.2355	1.1183	2.0504	3.3733	2.6916	2.6916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.051	C1	C2	H7	112.964
C2	C1	F4	112.559	C2	C1	F5	109.154
C2	C1	F6	109.154	O3	C2	H7	123.985
F4	C1	F5	109.021	F4	C1	F6	109.021
F5	C1	F6	107.820

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/6-311G*

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	0.528
2	C	-0.028
3	O	-0.198
4	F	-0.148
5	F	-0.172
6	F	-0.172
7	H	0.190

	x	y	z	Total
	1.471	0.171	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	4.056	0.351	0.000
y	0.351	4.256	0.000
z	0.000	0.000	2.952

<r²>	129.779
(<r²>)^1/2	11.392

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)