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	hartrees
Energy at 0K	-451.295198
Energy at 298.15K	-451.297463
HF Energy	-451.295198
Nuclear repulsion energy	248.469472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2962	27.12
2	A'	1801	1718	53.21
3	A'	1435	1369	37.63
4	A'	1306	1245	100.40
5	A'	1213	1157	182.84
6	A'	835	797	47.04
7	A'	677	646	31.47
8	A'	497	474	23.34
9	A'	417	398	6.67
10	A'	243	232	6.85
11	A"	1200	1145	250.99
12	A"	998	952	11.41
13	A"	495	472	3.17
14	A"	294	280	1.25
15	A"	63	60	16.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	0.347	0.000
C2	0.513	-1.089	0.000
O3	-0.251	-2.039	0.000
F4	-1.338	0.436	0.000
F5	0.513	1.001	1.112
F6	0.513	1.001	-1.112
H7	1.603	-1.182	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5167	2.4011	1.3641	1.3802	1.3802	2.1986
C2	1.5167		1.2189	2.3982	2.3672	2.3672	1.0945
O3	2.4011	1.2189		2.7033	3.3255	3.3255	2.0426
F4	1.3641	2.3982	2.7033		2.2319	2.2319	3.3571
F5	1.3802	2.3672	3.3255	2.2319		2.2245	2.6815
F6	1.3802	2.3672	3.3255	2.2319	2.2245		2.6815
H7	2.1986	1.0945	2.0426	3.3571	2.6815	2.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.366	C1	C2	H7	113.721
C2	C1	F4	112.605	C2	C1	F5	109.512
C2	C1	F6	109.512	O3	C2	H7	123.913
F4	C1	F5	108.840	F4	C1	F6	108.840
F5	C1	F6	107.393

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/6-31G

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	0.746
2	C	0.177
3	O	-0.314
4	F	-0.261
5	F	-0.274
6	F	-0.274
7	H	0.200

	x	y	z	Total
	1.930	-0.181	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	3.534	0.543	0.000
y	0.543	3.661	0.000
z	0.000	0.000	2.522

<r²>	130.703
(<r²>)^1/2	11.433

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)