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	hartrees
Energy at 0K	-447.690020
Energy at 298.15K	-447.692297
HF Energy	-447.017554
Nuclear repulsion energy	247.484162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2936	42.06
2	A'	1695	1643	19.98
3	A'	1453	1408	42.66
4	A'	1316	1276	110.47
5	A'	1242	1204	156.30
6	A'	823	797	30.33
7	A'	682	661	30.92
8	A'	502	487	21.40
9	A'	421	408	5.67
10	A'	236	229	6.65
11	A"	1276	1236	225.64
12	A"	1006	975	1.48
13	A"	512	496	5.13
14	A"	286	277	0.19
15	A"	59	57	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	0.361	0.000
C2	0.513	-1.091	0.000
O3	-0.250	-2.064	0.000
F4	-1.340	0.431	0.000
F5	0.513	1.010	1.110
F6	0.513	1.010	-1.110
H7	1.610	-1.155	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5324	2.4403	1.3652	1.3765	1.3765	2.1942
C2	1.5324		1.2367	2.3984	2.3766	2.3766	1.0985
O3	2.4403	1.2367		2.7230	3.3566	3.3566	2.0704
F4	1.3652	2.3984	2.7230		2.2369	2.2369	3.3493
F5	1.3765	2.3766	3.3566	2.2369		2.2208	2.6687
F6	1.3765	2.3766	3.3566	2.2369	2.2208		2.6687
H7	2.1942	1.0985	2.0704	3.3493	2.6687	2.6687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.237	C1	C2	H7	111.972
C2	C1	F4	111.602	C2	C1	F5	109.455
C2	C1	F6	109.455	O3	C2	H7	124.791
F4	C1	F5	109.348	F4	C1	F6	109.348
F5	C1	F6	107.542

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)