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	hartrees
Energy at 0K	-447.591983
Energy at 298.15K	-447.594404
HF Energy	-447.021803
Nuclear repulsion energy	250.059605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	2949	30.95
2	A'	1836	1711	31.29
3	A'	1509	1406	55.84
4	A'	1377	1283	115.10
5	A'	1303	1214	181.56
6	A'	863	804	33.74
7	A'	712	663	37.30
8	A'	523	487	24.33
9	A'	441	411	6.19
10	A'	247	230	7.63
11	A"	1334	1243	251.41
12	A"	1064	992	2.72
13	A"	531	495	5.99
14	A"	302	282	0.34
15	A"	65	61	14.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.355	0.000
C2	0.508	-1.084	0.000
O3	-0.245	-2.040	0.000
F4	-1.328	0.430	0.000
F5	0.508	0.999	1.099
F6	0.508	0.999	-1.099
H7	1.594	-1.151	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5190	2.4098	1.3518	1.3636	1.3636	2.1774
C2	1.5190		1.2171	2.3799	2.3551	2.3551	1.0882
O3	2.4098	1.2171		2.6969	3.3181	3.3181	2.0430
F4	1.3518	2.3799	2.6969		2.2143	2.2143	3.3226
F5	1.3636	2.3551	3.3181	2.2143		2.1985	2.6476
F6	1.3636	2.3551	3.3181	2.2143	2.1985		2.6476
H7	2.1774	1.0882	2.0430	3.3226	2.6476	2.6476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.086	C1	C2	H7	112.204
C2	C1	F4	111.858	C2	C1	F5	109.456
C2	C1	F6	109.456	O3	C2	H7	124.710
F4	C1	F5	109.264	F4	C1	F6	109.264
F5	C1	F6	107.440

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: CID/3-21G

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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All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)