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	hartrees
Energy at 0K	-1532.714164
Energy at 298.15K	-1532.715596
HF Energy	-1532.714164
Nuclear repulsion energy	429.054571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2971	2873	32.96
2	A'	1851	1789	171.73
3	A'	1389	1343	12.62
4	A'	1009	975	41.64
5	A'	825	798	102.77
6	A'	615	595	88.78
7	A'	431	416	5.99
8	A'	317	306	3.62
9	A'	271	262	0.63
10	A'	200	194	3.03
11	A"	1018	985	25.88
12	A"	688	665	164.50
13	A"	324	313	5.88
14	A"	248	240	0.69
15	A"	86	83	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	0.037	0.000
C2	0.927	-1.238	0.000
O3	0.496	-2.348	0.000
Cl4	-1.685	-0.350	0.000
Cl5	0.496	0.968	1.474
Cl6	0.496	0.968	-1.474
H7	2.002	-0.987	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5530	2.4274	1.7675	1.8025	1.8025	2.2128
C2	1.5530		1.1898	2.7585	2.6886	2.6886	1.1046
O3	2.4274	1.1898		2.9574	3.6288	3.6288	2.0300
Cl4	1.7675	2.7585	2.9574		2.9436	2.9436	3.7414
Cl5	1.8025	2.6886	3.6288	2.9436		2.9487	2.8747
Cl6	1.8025	2.6886	3.6288	2.9436	2.9487		2.8747
H7	2.2128	1.1046	2.0300	3.7414	2.8747	2.8747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.961	C1	C2	H7	111.630
C2	C1	Cl4	112.189	C2	C1	Cl5	106.259
C2	C1	Cl6	106.259	O3	C2	H7	124.408
Cl4	C1	Cl5	111.079	Cl4	C1	Cl6	111.079
Cl5	C1	Cl6	109.754

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-311G**

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	-0.427
2	C	0.287
3	O	-0.214
4	Cl	0.095
5	Cl	0.062
6	Cl	0.062
7	H	0.136

	x	y	z	Total
	1.184	0.822	0.000	1.441
CHELPG
AIM
ESP

	x	y	z
x	8.403	0.998	0.000
y	0.998	8.203	0.000
z	0.000	0.000	8.277

<r²>	264.769
(<r²>)^1/2	16.272

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)