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	hartrees
Energy at 0K	-1529.583219
Energy at 298.15K	-1529.585028
HF Energy	-1529.583219
Nuclear repulsion energy	434.544275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2902	24.53
2	A'	2060	1860	198.53
3	A'	1521	1373	19.41
4	A'	1160	1047	27.63
5	A'	965	871	103.93
6	A'	690	622	76.67
7	A'	485	438	2.26
8	A'	349	315	4.51
9	A'	299	270	2.27
10	A'	224	202	3.49
11	A"	1145	1034	29.64
12	A"	843	761	138.18
13	A"	357	322	2.59
14	A"	272	245	2.49
15	A"	88	80	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.048	0.037	0.000
C2	0.921	-1.232	0.000
O3	0.487	-2.324	0.000
Cl4	-1.662	-0.344	0.000
Cl5	0.487	0.959	1.451
Cl6	0.487	0.959	-1.451
H7	1.987	-1.001	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5413	2.4013	1.7514	1.7742	1.7742	2.1997
C2	1.5413		1.1745	2.7319	2.6639	2.6639	1.0904
O3	2.4013	1.1745		2.9217	3.5889	3.5889	2.0000
Cl4	1.7514	2.7319	2.9217		2.9017	2.9017	3.7075
Cl5	1.7742	2.6639	3.5889	2.9017		2.9019	2.8628
Cl6	1.7742	2.6639	3.5889	2.9017	2.9019		2.8628
H7	2.1997	1.0904	2.0000	3.7075	2.8628	2.8628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.743	C1	C2	H7	112.271
C2	C1	Cl4	111.974	C2	C1	Cl5	106.712
C2	C1	Cl6	106.712	O3	C2	H7	123.985
Cl4	C1	Cl5	110.776	Cl4	C1	Cl6	110.776
Cl5	C1	Cl6	109.726

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/6-31G**

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	-0.395
2	C	0.428
3	O	-0.410
4	Cl	0.099
5	Cl	0.058
6	Cl	0.058
7	H	0.163

	x	y	z	Total
	1.452	1.051	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	7.344	0.925	0.000
y	0.925	7.230	0.000
z	0.000	0.000	7.182

<r²>	258.983
(<r²>)^1/2	16.093

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)