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	hartrees
Energy at 0K	-451.526791
Energy at 298.15K	-451.528931
HF Energy	-451.526791
Nuclear repulsion energy	244.732249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	2954	31.28
2	A'	1735	1668	65.12
3	A'	1409	1354	25.85
4	A'	1226	1178	85.94
5	A'	1105	1062	206.12
6	A'	787	756	56.18
7	A'	649	624	26.52
8	A'	477	458	22.85
9	A'	398	383	6.72
10	A'	239	230	6.57
11	A"	1093	1051	243.58
12	A"	945	909	43.82
13	A"	474	456	1.89
14	A"	290	279	1.61
15	A"	72	69	18.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.347	0.000
C2	0.519	-1.116	0.000
O3	-0.243	-2.081	0.000
F4	-1.358	0.468	0.000
F5	0.519	1.013	1.127
F6	0.519	1.013	-1.127
H7	1.618	-1.188	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5461	2.4412	1.3817	1.4020	1.4020	2.2171
C2	1.5461		1.2290	2.4556	2.4096	2.4096	1.1018
O3	2.4412	1.2290		2.7812	3.3799	3.3799	2.0642
F4	1.3817	2.4556	2.7812		2.2562	2.2562	3.4057
F5	1.4020	2.4096	3.3799	2.2562		2.2544	2.7069
F6	1.4020	2.4096	3.3799	2.2562	2.2544		2.7069
H7	2.2171	1.1018	2.0642	3.4057	2.7069	2.7069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.803	C1	C2	H7	112.634
C2	C1	F4	113.900	C2	C1	F5	109.544
C2	C1	F6	109.544	O3	C2	H7	124.563
F4	C1	F5	108.294	F4	C1	F6	108.294
F5	C1	F6	107.031

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/SDD

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	0.491
2	C	-0.040
3	O	-0.135
4	F	-0.162
5	F	-0.189
6	F	-0.189
7	H	0.225

	x	y	z	Total
	2.102	-0.412	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	3.640	0.540	0.000
y	0.540	4.005	0.000
z	0.000	0.000	2.773

<r²>	134.948
(<r²>)^1/2	11.617

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)