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	hartrees
Energy at 0K	-451.423461
Energy at 298.15K	-451.425841
HF Energy	-451.423461
Nuclear repulsion energy	253.285582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	2868	55.31
2	A'	1911	1814	85.03
3	A'	1429	1356	46.93
4	A'	1360	1291	147.34
5	A'	1254	1190	186.56
6	A'	867	823	34.65
7	A'	711	675	37.28
8	A'	526	499	16.13
9	A'	431	410	3.97
10	A'	251	238	6.41
11	A"	1250	1187	281.07
12	A"	991	941	7.97
13	A"	527	500	1.71
14	A"	300	285	0.88
15	A"	73	69	11.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.361	0.000
C2	0.502	-1.093	0.000
O3	-0.261	-2.015	0.000
F4	-1.298	0.443	0.000
F5	0.502	0.985	1.082
F6	0.502	0.985	-1.082
H7	1.601	-1.200	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5310	2.3928	1.3225	1.3384	1.3384	2.2204
C2	1.5310		1.1966	2.3664	2.3428	2.3428	1.1046
O3	2.3928	1.1966		2.6685	3.2791	3.2791	2.0327
F4	1.3225	2.3664	2.6685		2.1689	2.1689	3.3326
F5	1.3384	2.3428	3.2791	2.1689		2.1649	2.6744
F6	1.3384	2.3428	3.2791	2.1689	2.1649		2.6744
H7	2.2204	1.1046	2.0327	3.3326	2.6744	2.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.145	C1	C2	H7	113.818
C2	C1	F4	111.848	C2	C1	F5	109.280
C2	C1	F6	109.280	O3	C2	H7	124.037
F4	C1	F5	109.196	F4	C1	F6	109.196
F5	C1	F6	107.957

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	0.776
2	C	0.153
3	O	-0.337
4	F	-0.241
5	F	-0.261
6	F	-0.261
7	H	0.171

	x	y	z	Total
	1.615	0.268	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	3.767	0.339	0.000
y	0.339	3.961	0.000
z	0.000	0.000	2.733

<r²>	126.331
(<r²>)^1/2	11.240

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)