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	hartrees
Energy at 0K	-451.455922
Energy at 298.15K	-451.458309
HF Energy	-451.455922
Nuclear repulsion energy	252.263712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	2880	39.57
2	A'	1896	1805	101.38
3	A'	1416	1347	41.02
4	A'	1332	1268	147.64
5	A'	1218	1159	212.87
6	A'	853	812	38.95
7	A'	706	672	36.84
8	A'	524	498	17.38
9	A'	428	408	4.49
10	A'	250	238	6.03
11	A"	1200	1142	313.47
12	A"	986	938	13.60
13	A"	525	500	1.29
14	A"	308	293	1.39
15	A"	73	70	14.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.360	0.000
C2	0.503	-1.101	0.000
O3	-0.253	-2.029	0.000
F4	-1.305	0.460	0.000
F5	0.503	0.986	1.086
F6	0.503	0.986	-1.086
H7	1.603	-1.202	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5392	2.4043	1.3256	1.3445	1.3445	2.2251
C2	1.5392		1.1973	2.3882	2.3526	2.3526	1.1046
O3	2.4043	1.1973		2.7026	3.2929	3.2929	2.0322
F4	1.3256	2.3882	2.7026		2.1729	2.1729	3.3487
F5	1.3445	2.3526	3.2929	2.1729		2.1726	2.6787
F6	1.3445	2.3526	3.2929	2.1729	2.1726		2.6787
H7	2.2251	1.1046	2.0322	3.3487	2.6787	2.6787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.468	C1	C2	H7	113.612
C2	C1	F4	112.740	C2	C1	F5	109.156
C2	C1	F6	109.156	O3	C2	H7	123.921
F4	C1	F5	108.936	F4	C1	F6	108.936
F5	C1	F6	107.796

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

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	0.820
2	C	0.139
3	O	-0.288
4	F	-0.296
5	F	-0.277
6	F	-0.277
7	H	0.179

	x	y	z	Total
	1.812	0.091	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	4.481	0.408	0.000
y	0.408	4.805	0.000
z	0.000	0.000	3.498

<r²>	128.163
(<r²>)^1/2	11.321

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)