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	hartrees
Energy at 0K	-1532.764980
Energy at 298.15K	-1532.766377
HF Energy	-1532.764980
Nuclear repulsion energy	430.141930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2967	2871	25.07
2	A'	1832	1772	171.40
3	A'	1385	1340	9.04
4	A'	1014	981	35.01
5	A'	820	793	84.06
6	A'	613	593	73.83
7	A'	431	417	4.19
8	A'	312	301	3.18
9	A'	264	255	1.02
10	A'	194	188	3.05
11	A"	1009	976	22.24
12	A"	686	664	129.96
13	A"	320	309	5.28
14	A"	244	236	1.08
15	A"	84	81	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	0.042	0.000
C2	0.922	-1.234	0.000
O3	0.496	-2.343	0.000
Cl4	-1.684	-0.342	0.000
Cl5	0.496	0.961	1.469
Cl6	0.496	0.961	-1.469
H7	1.997	-0.984	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5515	2.4287	1.7653	1.7925	1.7925	2.2096
C2	1.5515		1.1884	2.7544	2.6758	2.6758	1.1031
O3	2.4287	1.1884		2.9596	3.6168	3.6168	2.0246
Cl4	1.7653	2.7544	2.9596		2.9342	2.9342	3.7358
Cl5	1.7925	2.6758	3.6168	2.9342		2.9387	2.8625
Cl6	1.7925	2.6758	3.6168	2.9342	2.9387		2.8625
H7	2.2096	1.1031	2.0246	3.7358	2.8625	2.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.323	C1	C2	H7	111.574
C2	C1	Cl4	112.125	C2	C1	Cl5	106.070
C2	C1	Cl6	106.070	O3	C2	H7	124.103
Cl4	C1	Cl5	111.117	Cl4	C1	Cl6	111.117
Cl5	C1	Cl6	110.110

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)