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	hartrees
Energy at 0K	-1532.720140
Energy at 298.15K	-1532.721539
HF Energy	-1532.720140
Nuclear repulsion energy	428.369256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2977	2874	28.55
2	A'	1841	1777	174.15
3	A'	1398	1350	10.28
4	A'	1013	978	35.99
5	A'	824	796	93.13
6	A'	613	591	84.88
7	A'	430	415	5.03
8	A'	312	302	3.82
9	A'	267	257	1.03
10	A'	196	190	2.89
11	A"	1013	978	25.75
12	A"	689	665	150.71
13	A"	321	310	4.85
14	A"	244	235	1.04
15	A"	83	81	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.036	0.000
C2	0.925	-1.234	0.000
O3	0.500	-2.346	0.000
Cl4	-1.693	-0.345	0.000
Cl5	0.500	0.965	1.479
Cl6	0.500	0.965	-1.479
H7	2.000	-0.984	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5485	2.4264	1.7732	1.8065	1.8065	2.2097
C2	1.5485		1.1910	2.7646	2.6842	2.6842	1.1032
O3	2.4264	1.1910		2.9684	3.6269	3.6269	2.0265
Cl4	1.7732	2.7646	2.9684		2.9515	2.9515	3.7470
Cl5	1.8065	2.6842	3.6269	2.9515		2.9581	2.8697
Cl6	1.8065	2.6842	3.6269	2.9515	2.9581		2.8697
H7	2.2097	1.1032	2.0265	3.7470	2.8697	2.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.163	C1	C2	H7	111.788
C2	C1	Cl4	112.495	C2	C1	Cl5	106.020
C2	C1	Cl6	106.020	O3	C2	H7	124.049
Cl4	C1	Cl5	111.075	Cl4	C1	Cl6	111.075
Cl5	C1	Cl6	109.919

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/TZVP

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	-0.006
2	C	0.076
3	O	-0.220
4	Cl	0.029
5	Cl	-0.002
6	Cl	-0.002
7	H	0.125

	x	y	z	Total
	1.107	1.097	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	8.722	0.938	0.000
y	0.938	8.839	0.000
z	0.000	0.000	8.692

<r²>	265.173
(<r²>)^1/2	16.284

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)