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	hartrees
Energy at 0K	-1529.736598
Energy at 298.15K	-1529.738382
HF Energy	-1529.736598
Nuclear repulsion energy	435.682650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	2876	24.37
2	A'	2033	1843	221.84
3	A'	1513	1372	17.28
4	A'	1148	1041	29.01
5	A'	953	863	91.98
6	A'	686	622	72.84
7	A'	481	436	2.14
8	A'	343	311	3.52
9	A'	293	266	1.89
10	A'	218	197	3.48
11	A"	1142	1035	25.59
12	A"	832	754	123.31
13	A"	354	320	3.56
14	A"	270	244	2.23
15	A"	89	81	8.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.034	0.000
C2	0.916	-1.233	0.000
O3	0.489	-2.320	0.000
Cl4	-1.663	-0.329	0.000
Cl5	0.489	0.951	1.446
Cl6	0.489	0.951	-1.446
H7	1.981	-1.002	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5379	2.3954	1.7459	1.7687	1.7687	2.1960
C2	1.5379		1.1680	2.7331	2.6539	2.6539	1.0891
O3	2.3954	1.1680		2.9312	3.5761	3.5761	1.9906
Cl4	1.7459	2.7331	2.9312		2.8912	2.8912	3.7054
Cl5	1.7687	2.6539	3.5761	2.8912		2.8919	2.8518
Cl6	1.7687	2.6539	3.5761	2.8912	2.8919		2.8518
H7	2.1960	1.0891	1.9906	3.7054	2.8518	2.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.991	C1	C2	H7	112.294
C2	C1	Cl4	112.515	C2	C1	Cl5	106.550
C2	C1	Cl6	106.550	O3	C2	H7	123.714
Cl4	C1	Cl5	110.689	Cl4	C1	Cl6	110.689
Cl5	C1	Cl6	109.672

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/Def2TZVPP

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	0.264
2	C	0.178
3	O	-0.317
4	Cl	-0.035
5	Cl	-0.076
6	Cl	-0.076
7	H	0.063

	x	y	z	Total
	1.273	1.288	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	8.600	0.816	0.000
y	0.816	8.653	0.000
z	0.000	0.000	8.569

<r²>	257.643
(<r²>)^1/2	16.051

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)