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	hartrees
Energy at 0K	-451.499399
Energy at 298.15K	-451.501805
HF Energy	-451.499399
Nuclear repulsion energy	252.506707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2960	2850	57.95
2	A'	1877	1808	100.67
3	A'	1404	1352	38.63
4	A'	1314	1266	158.72
5	A'	1205	1160	218.91
6	A'	845	814	39.98
7	A'	708	682	37.19
8	A'	525	506	16.36
9	A'	429	413	4.48
10	A'	250	240	6.15
11	A"	1187	1143	300.71
12	A"	983	947	19.95
13	A"	529	510	1.20
14	A"	307	295	0.90
15	A"	78	75	12.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.360	0.000
C2	0.501	-1.101	0.000
O3	-0.250	-2.027	0.000
F4	-1.304	0.456	0.000
F5	0.501	0.986	1.085
F6	0.501	0.986	-1.085
H7	1.605	-1.193	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5388	2.4022	1.3250	1.3433	1.3433	2.2210
C2	1.5388		1.1924	2.3842	2.3524	2.3524	1.1076
O3	2.4022	1.1924		2.6984	3.2899	3.2899	2.0333
F4	1.3250	2.3842	2.6984		2.1721	2.1721	3.3442
F5	1.3433	2.3524	3.2899	2.1721		2.1708	2.6732
F6	1.3433	2.3524	3.2899	2.1721	2.1708		2.6732
H7	2.2210	1.1076	2.0333	3.3442	2.6732	2.6732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.664	C1	C2	H7	113.113
C2	C1	F4	112.499	C2	C1	F5	109.226
C2	C1	F6	109.226	O3	C2	H7	124.224
F4	C1	F5	108.985	F4	C1	F6	108.985
F5	C1	F6	107.810

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-311G**

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	0.594
2	C	0.096
3	O	-0.232
4	F	-0.176
5	F	-0.200
6	F	-0.200
7	H	0.119

	x	y	z	Total
	1.630	0.121	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	3.835	0.371	0.000
y	0.371	3.990	0.000
z	0.000	0.000	2.824

<r²>	127.613
(<r²>)^1/2	11.297

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)