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	hartrees
Energy at 0K	-449.511514
Energy at 298.15K	-449.514226
HF Energy	-449.511514
Nuclear repulsion energy	256.249278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2752	42.11
2	A'	2073	1784	126.91
3	A'	1524	1312	79.50
4	A'	1477	1271	212.82
5	A'	1354	1165	252.18
6	A'	927	798	47.93
7	A'	773	665	51.14
8	A'	579	499	22.48
9	A'	475	409	5.05
10	A'	277	238	8.13
11	A"	1351	1163	365.44
12	A"	1091	939	18.98
13	A"	581	500	3.60
14	A"	347	298	0.87
15	A"	87	75	17.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.355	0.000
C2	0.494	-1.092	0.000
O3	-0.255	-1.998	0.000
F4	-1.282	0.453	0.000
F5	0.494	0.973	1.066
F6	0.494	0.973	-1.066
H7	1.588	-1.197	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5234	2.3696	1.3049	1.3206	1.3206	2.2067
C2	1.5234		1.1758	2.3543	2.3244	2.3244	1.0988
O3	2.3696	1.1758		2.6579	3.2447	3.2447	2.0097
F4	1.3049	2.3543	2.6579		2.1358	2.1358	3.3104
F5	1.3206	2.3244	3.2447	2.1358		2.1324	2.6537
F6	1.3206	2.3244	3.2447	2.1358	2.1324		2.6537
H7	2.2067	1.0988	2.0097	3.3104	2.6537	2.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.252	C1	C2	H7	113.625
C2	C1	F4	112.463	C2	C1	F5	109.422
C2	C1	F6	109.422	O3	C2	H7	124.123
F4	C1	F5	108.869	F4	C1	F6	108.869
F5	C1	F6	107.677

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

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	0.747
2	C	0.182
3	O	-0.231
4	F	-0.230
5	F	-0.259
6	F	-0.259
7	H	0.051

	x	y	z	Total
	1.890	0.086	0.000	1.892
CHELPG
AIM
ESP

<r²>	124.770
(<r²>)^1/2	11.170

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)