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	hartrees
Energy at 0K	-445.063848
Energy at 298.15K	-445.065481
HF Energy	-445.063848
Nuclear repulsion energy	240.820564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2830	24.16
2	A'	1847	1635	18.61
3	A'	1449	1282	44.92
4	A'	1313	1162	66.46
5	A'	1151	1019	72.70
6	A'	806	714	5.15
7	A'	647	573	24.50
8	A'	464	411	8.96
9	A'	379	335	2.22
10	A'	195	173	2.00
11	A"	1285	1137	122.71
12	A"	892	789	0.57
13	A"	462	409	1.32
14	A"	255	226	1.01
15	A"	31	27	4.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	0.389	0.000
C2	0.522	-1.164	0.000
O3	-0.256	-2.137	0.000
F4	-1.365	0.472	0.000
F5	0.522	1.042	1.136
F6	0.522	1.042	-1.136
H7	1.644	-1.257	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.6304	2.5412	1.3939	1.4010	1.4010	2.3079
C2	1.6304		1.2453	2.4976	2.4817	2.4817	1.1261
O3	2.5412	1.2453		2.8344	3.4641	3.4641	2.0942
F4	1.3939	2.4976	2.8344		2.2751	2.2751	3.4706
F5	1.4010	2.4817	3.4641	2.2751		2.2719	2.7993
F6	1.4010	2.4817	3.4641	2.2751	2.2719		2.7993
H7	2.3079	1.1261	2.0942	3.4706	2.7993	2.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.628	C1	C2	H7	112.412
C2	C1	F4	111.112	C2	C1	F5	109.677
C2	C1	F6	109.677	O3	C2	H7	123.960
F4	C1	F5	108.982	F4	C1	F6	108.982
F5	C1	F6	108.358

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/STO-3G

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	0.269
2	C	0.063
3	O	-0.139
4	F	-0.087
5	F	-0.092
6	F	-0.092
7	H	0.079

	x	y	z	Total
	1.041	0.232	0.000	1.067
CHELPG
AIM
ESP

	x	y	z
x	2.320	0.292	0.000
y	0.292	2.730	0.000
z	0.000	0.000	1.607

<r²>	136.163
(<r²>)^1/2	11.669

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)