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	hartrees
Energy at 0K	-449.501165
Energy at 298.15K	-449.503857
HF Energy	-449.501165
Nuclear repulsion energy	255.738053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2775	34.80
2	A'	2069	1771	131.17
3	A'	1543	1320	69.38
4	A'	1473	1261	176.12
5	A'	1353	1158	251.33
6	A'	928	794	46.59
7	A'	768	657	51.50
8	A'	575	492	22.23
9	A'	471	403	4.83
10	A'	280	240	7.97
11	A"	1345	1151	345.25
12	A"	1095	937	18.44
13	A"	577	494	3.07
14	A"	350	299	1.39
15	A"	84	72	19.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.358	0.000
C2	0.496	-1.095	0.000
O3	-0.252	-2.005	0.000
F4	-1.285	0.462	0.000
F5	0.496	0.973	1.069
F6	0.496	0.973	-1.069
H7	1.580	-1.203	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5294	2.3782	1.3061	1.3228	1.3228	2.2081
C2	1.5294		1.1778	2.3649	2.3281	2.3281	1.0895
O3	2.3782	1.1778		2.6745	3.2516	3.2516	1.9996
F4	1.3061	2.3649	2.6745		2.1385	2.1385	3.3128
F5	1.3228	2.3281	3.2516	2.1385		2.1372	2.6555
F6	1.3228	2.3281	3.2516	2.1385	2.1372		2.6555
H7	2.2081	1.0895	1.9996	3.3128	2.6555	2.6555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.390	C1	C2	H7	113.893
C2	C1	F4	112.795	C2	C1	F5	109.207
C2	C1	F6	109.207	O3	C2	H7	123.716
F4	C1	F5	108.869	F4	C1	F6	108.869
F5	C1	F6	107.768

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

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

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	1.148
2	C	0.157
3	O	-0.367
4	F	-0.409
5	F	-0.378
6	F	-0.378
7	H	0.226

	x	y	z	Total
	2.059	0.159	0.000	2.065
CHELPG
AIM
ESP

<r²>	125.623
(<r²>)^1/2	11.208

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

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

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)