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	hartrees
Energy at 0K	-448.956218
Energy at 298.15K	-448.958489
HF Energy	-448.956218
Nuclear repulsion energy	249.354654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	2909	41.12
2	A'	1813	1718	45.09
3	A'	1461	1384	43.41
4	A'	1314	1245	115.20
5	A'	1237	1173	159.77
6	A'	833	790	35.31
7	A'	689	653	30.07
8	A'	503	476	20.30
9	A'	422	400	5.30
10	A'	235	223	6.79
11	A"	1257	1191	236.66
12	A"	1031	977	4.78
13	A"	510	484	3.35
14	A"	282	267	0.52
15	A"	59	56	12.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.369	0.000
C2	0.506	-1.086	0.000
O3	-0.233	-2.047	0.000
F4	-1.331	0.421	0.000
F5	0.506	1.001	1.105
F6	0.506	1.001	-1.105
H7	1.604	-1.135	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5353	2.4290	1.3482	1.3634	1.3634	2.1871
C2	1.5353		1.2124	2.3763	2.3607	2.3607	1.0987
O3	2.4290	1.2124		2.7016	3.3248	3.3248	2.0504
F4	1.3482	2.3763	2.7016		2.2206	2.2206	3.3219
F5	1.3634	2.3607	3.3248	2.2206		2.2092	2.6431
F6	1.3634	2.3607	3.3248	2.2206	2.2092		2.6431
H7	2.1871	1.0987	2.0504	3.3219	2.6431	2.6431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.837	C1	C2	H7	111.187
C2	C1	F4	110.828	C2	C1	F5	108.915
C2	C1	F6	108.915	O3	C2	H7	124.976
F4	C1	F5	109.954	F4	C1	F6	109.954
F5	C1	F6	108.222

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

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	0.802
2	C	0.177
3	O	-0.372
4	F	-0.275
5	F	-0.283
6	F	-0.283
7	H	0.235

	x	y	z	Total
	1.633	0.038	0.000	1.633
CHELPG
AIM
ESP

	x	y	z
x	3.194	0.442	0.000
y	0.442	3.277	0.000
z	0.000	0.000	2.162

<r²>	129.862
(<r²>)^1/2	11.396

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)