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	hartrees
Energy at 0K	-451.410117
Energy at 298.15K	-451.412475
HF Energy	-451.410117
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	2865	55.47
2	A'	1916	1818	87.87
3	A'	1438	1364	42.57
4	A'	1355	1285	146.49
5	A'	1251	1186	196.25
6	A'	863	818	37.20
7	A'	711	675	38.00
8	A'	529	501	16.17
9	A'	432	410	3.87
10	A'	253	240	6.36
11	A"	1243	1179	284.18
12	A"	986	936	9.09
13	A"	528	501	1.58
14	A"	304	288	0.85
15	A"	57	54	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.367	0.000
C2	0.501	-1.097	0.000
O3	-0.253	-2.026	0.000
F4	-1.302	0.449	0.000
F5	0.501	0.986	1.086
F6	0.501	0.986	-1.086
H7	1.604	-1.199	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5417	2.4091	1.3232	1.3399	1.3399	2.2283
C2	1.5417		1.1969	2.3749	2.3493	2.3493	1.1075
O3	2.4091	1.1969		2.6882	3.2899	3.2899	2.0331
F4	1.3232	2.3749	2.6882		2.1722	2.1722	3.3404
F5	1.3399	2.3493	3.2899	2.1722		2.1728	2.6778
F6	1.3399	2.3493	3.2899	2.1722	2.1728		2.6778
H7	2.2283	1.1075	2.0331	3.3404	2.6778	2.6778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.711	C1	C2	H7	113.504
C2	C1	F4	111.759	C2	C1	F5	109.027
C2	C1	F6	109.027	O3	C2	H7	123.784
F4	C1	F5	109.305	F4	C1	F6	109.305
F5	C1	F6	108.352

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/6-31G*

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	0.795
2	C	0.147
3	O	-0.344
4	F	-0.246
5	F	-0.266
6	F	-0.266
7	H	0.180

	x	y	z	Total
	1.660	0.295	0.000	1.686
CHELPG
AIM
ESP

	x	y	z
x	3.769	0.345	0.000
y	0.345	3.953	0.000
z	0.000	0.000	2.737

<r²>	127.007
(<r²>)^1/2	11.270

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)