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	hartrees
Energy at 0K	-449.486940
Energy at 298.15K	-449.489631
HF Energy	-449.486940
Nuclear repulsion energy	256.122413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	2743	41.46
2	A'	2079	1777	112.64
3	A'	1543	1319	75.94
4	A'	1489	1272	180.12
5	A'	1371	1172	229.43
6	A'	935	799	46.14
7	A'	771	659	51.68
8	A'	577	493	21.49
9	A'	474	405	4.66
10	A'	282	241	8.39
11	A"	1373	1173	329.10
12	A"	1098	938	14.57
13	A"	577	493	3.40
14	A"	346	296	1.07
15	A"	82	70	17.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.357	0.000
C2	0.496	-1.091	0.000
O3	-0.256	-1.998	0.000
F4	-1.283	0.453	0.000
F5	0.496	0.973	1.068
F6	0.496	0.973	-1.068
H7	1.581	-1.200	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5239	2.3709	1.3060	1.3212	1.3212	2.2048
C2	1.5239		1.1783	2.3550	2.3234	2.3234	1.0908
O3	2.3709	1.1783		2.6571	3.2450	3.2450	2.0033
F4	1.3060	2.3550	2.6571		2.1384	2.1384	3.3065
F5	1.3212	2.3234	3.2450	2.1384		2.1350	2.6529
F6	1.3212	2.3234	3.2450	2.1384	2.1350		2.6529
H7	2.2048	1.0908	2.0033	3.3065	2.6529	2.6529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.136	C1	C2	H7	113.931
C2	C1	F4	112.418	C2	C1	F5	109.291
C2	C1	F6	109.291	O3	C2	H7	123.932
F4	C1	F5	108.965	F4	C1	F6	108.965
F5	C1	F6	107.803

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/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	1.050
2	C	0.263
3	O	-0.421
4	F	-0.332
5	F	-0.356
6	F	-0.356
7	H	0.152

	x	y	z	Total
	1.948	0.259	0.000	1.965
CHELPG
AIM
ESP

<r²>	124.661
(<r²>)^1/2	11.165

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)