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	hartrees
Energy at 0K	-196.792201
Energy at 298.15K	-196.793454
HF Energy	-196.792201
Nuclear repulsion energy	164.713891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	2941	23.77
2	A'	1714	1647	132.47
3	A'	1407	1353	10.47
4	A'	1031	991	18.06
5	A'	804	773	98.27
6	A'	588	566	88.01
7	A'	406	390	6.37
8	A'	301	289	4.45
9	A'	255	245	1.70
10	A'	190	182	2.67
11	A"	1017	977	39.34
12	A"	654	629	144.67
13	A"	317	305	5.18
14	A"	232	223	1.63
15	A"	86	83	9.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.048	0.015	0.000
C2	0.942	-1.245	0.000
O3	0.513	-2.397	0.000
Cl4	-1.736	-0.364	0.000
Cl5	0.513	0.993	1.519
Cl6	0.513	0.993	-1.519
H7	2.015	-0.989	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5451	2.4569	1.8236	1.8653	1.8653	2.2087
C2	1.5451		1.2291	2.8186	2.7383	2.7383	1.1034
O3	2.4569	1.2291		3.0318	3.7146	3.7146	2.0584
Cl4	1.8236	2.8186	3.0318		3.0344	3.0344	3.8024
Cl5	1.8653	2.7383	3.7146	3.0344		3.0379	2.9137
Cl6	1.8653	2.7383	3.7146	3.0344	3.0379		2.9137
H7	2.2087	1.1034	2.0584	3.8024	2.9137	2.9137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.266	C1	C2	H7	111.933
C2	C1	Cl4	113.332	C2	C1	Cl5	106.443
C2	C1	Cl6	106.443	O3	C2	H7	123.801
Cl4	C1	Cl5	110.681	Cl4	C1	Cl6	110.681
Cl5	C1	Cl6	109.040

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

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	-0.462
2	C	0.126
3	O	-0.144
4	Cl	0.107
5	Cl	0.073
6	Cl	0.073
7	H	0.228

	x	y	z	Total
	1.453	1.032	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	6.918	1.271	0.000
y	1.271	7.078	0.000
z	0.000	0.000	7.125

<r²>	173.328
(<r²>)^1/2	13.165

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)