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	hartrees
Energy at 0K	-1523.232074
Energy at 298.15K	-1523.233576
HF Energy	-1522.483017
Nuclear repulsion energy	427.669434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	2907	24.51
2	A'	1729	1654	44.31
3	A'	1439	1376	6.74
4	A'	997	954	30.38
5	A'	859	821	60.81
6	A'	630	603	60.01
7	A'	437	418	2.39
8	A'	322	308	3.14
9	A'	273	261	2.14
10	A'	212	203	2.58
11	A"	1038	993	31.65
12	A"	734	702	92.88
13	A"	333	318	2.11
14	A"	247	236	1.61
15	A"	93	89	6.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.053	0.044	0.000
C2	0.937	-1.237	0.000
O3	0.487	-2.377	0.000
Cl4	-1.671	-0.377	0.000
Cl5	0.487	0.988	1.471
Cl6	0.487	0.988	-1.471
H7	2.007	-0.985	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5557	2.4592	1.7754	1.8006	1.8006	2.2083
C2	1.5557		1.2257	2.7462	2.7043	2.7043	1.0995
O3	2.4592	1.2257		2.9424	3.6720	3.6720	2.0609
Cl4	1.7754	2.7462	2.9424		2.9472	2.9472	3.7285
Cl5	1.8006	2.7043	3.6720	2.9472		2.9415	2.8924
Cl6	1.8006	2.7043	3.6720	2.9472	2.9415		2.8924
H7	2.2083	1.0995	2.0609	3.7285	2.8924	2.8924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.870	C1	C2	H7	111.385
C2	C1	Cl4	110.887	C2	C1	Cl5	107.136
C2	C1	Cl6	107.136	O3	C2	H7	124.745
Cl4	C1	Cl5	111.001	Cl4	C1	Cl6	111.001
Cl5	C1	Cl6	109.530

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: CCD/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 CCl3CHO (trichloroacetaldehyde)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)