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	hartrees
Energy at 0K	-451.367573
Energy at 298.15K	-451.369926
HF Energy	-451.367573
Nuclear repulsion energy	252.191387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2995	2865	60.77
2	A'	1888	1806	85.64
3	A'	1423	1361	39.71
4	A'	1339	1281	142.23
5	A'	1233	1180	188.55
6	A'	855	818	36.45
7	A'	705	674	35.40
8	A'	522	500	15.47
9	A'	427	409	3.82
10	A'	249	238	6.10
11	A"	1225	1172	274.63
12	A"	986	943	10.04
13	A"	524	501	1.34
14	A"	302	289	0.94
15	A"	70	67	11.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.363	0.000
C2	0.503	-1.096	0.000
O3	-0.253	-2.028	0.000
F4	-1.306	0.451	0.000
F5	0.503	0.987	1.088
F6	0.503	0.987	-1.088
H7	1.606	-1.194	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5368	2.4061	1.3277	1.3443	1.3443	2.2234
C2	1.5368		1.2001	2.3802	2.3495	2.3495	1.1079
O3	2.4061	1.2001		2.6938	3.2930	3.2930	2.0379
F4	1.3277	2.3802	2.6938		2.1778	2.1778	3.3450
F5	1.3443	2.3495	3.2930	2.1778		2.1753	2.6750
F6	1.3443	2.3495	3.2930	2.1778	2.1753		2.6750
H7	2.2234	1.1079	2.0379	3.3450	2.6750	2.6750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.605	C1	C2	H7	113.441
C2	C1	F4	112.190	C2	C1	F5	109.092
C2	C1	F6	109.092	O3	C2	H7	123.954
F4	C1	F5	109.184	F4	C1	F6	109.184
F5	C1	F6	108.009

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G*

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	0.779
2	C	0.142
3	O	-0.337
4	F	-0.240
5	F	-0.259
6	F	-0.259
7	H	0.175

	x	y	z	Total
	1.588	0.313	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	3.809	0.342	0.000
y	0.342	4.025	0.000
z	0.000	0.000	2.770

<r²>	127.357
(<r²>)^1/2	11.285

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)