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	hartrees
Energy at 0K	-1532.490074
Energy at 298.15K	-1532.491553
HF Energy	-1532.490074
Nuclear repulsion energy	431.680259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2875	38.47
2	A'	1871	1802	177.36
3	A'	1397	1345	12.74
4	A'	1030	991	40.56
5	A'	846	815	107.73
6	A'	629	606	82.42
7	A'	443	426	5.18
8	A'	320	308	3.79
9	A'	274	264	0.66
10	A'	201	193	3.27
11	A"	1017	980	27.61
12	A"	718	691	161.80
13	A"	327	315	5.15
14	A"	253	243	0.87
15	A"	87	84	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.043	0.000
C2	0.920	-1.229	0.000
O3	0.494	-2.338	0.000
Cl4	-1.675	-0.346	0.000
Cl5	0.494	0.961	1.464
Cl6	0.494	0.961	-1.464
H7	1.998	-0.979	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5478	2.4239	1.7553	1.7876	1.7876	2.2111
C2	1.5478		1.1885	2.7411	2.6682	2.6682	1.1060
O3	2.4239	1.1885		2.9448	3.6091	3.6091	2.0267
Cl4	1.7553	2.7411	2.9448		2.9246	2.9246	3.7268
Cl5	1.7876	2.6682	3.6091	2.9246		2.9283	2.8585
Cl6	1.7876	2.6682	3.6091	2.9246	2.9283		2.8585
H7	2.2111	1.1060	2.0267	3.7268	2.8585	2.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.180	C1	C2	H7	111.774
C2	C1	Cl4	112.013	C2	C1	Cl5	106.030
C2	C1	Cl6	106.030	O3	C2	H7	124.046
Cl4	C1	Cl5	111.268	Cl4	C1	Cl6	111.268
Cl5	C1	Cl6	109.980

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-311G*

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	-0.471
2	C	0.196
3	O	-0.221
4	Cl	0.109
5	Cl	0.078
6	Cl	0.078
7	H	0.230

	x	y	z	Total
	1.164	0.888	0.000	1.464
CHELPG
AIM
ESP

	x	y	z
x	8.270	0.974	0.000
y	0.974	8.096	0.000
z	0.000	0.000	8.125

<r²>	261.673
(<r²>)^1/2	16.176

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)