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	hartrees
Energy at 0K	-1532.400127
Energy at 298.15K	-1532.401156
HF Energy	-1532.400127
Nuclear repulsion energy	412.516986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2961	2938	26.94
2	A'	1657	1645	108.93
3	A'	1367	1357	9.30
4	A'	970	962	25.63
5	A'	752	746	104.78
6	A'	555	551	112.82
7	A'	379	377	10.23
8	A'	286	284	4.13
9	A'	243	241	1.36
10	A'	182	181	2.31
11	A"	971	964	27.84
12	A"	578	574	180.64
13	A"	302	300	5.48
14	A"	217	216	0.54
15	A"	76	75	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.052	0.007	0.000
C2	0.951	-1.253	0.000
O3	0.519	-2.410	0.000
Cl4	-1.756	-0.382	0.000
Cl5	0.519	1.007	1.547
Cl6	0.519	1.007	-1.547
H7	2.029	-0.997	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5477	2.4620	1.8494	1.9007	1.9007	2.2169
C2	1.5477		1.2351	2.8430	2.7727	2.7727	1.1078
O3	2.4620	1.2351		3.0472	3.7512	3.7512	2.0678
Cl4	1.8494	2.8430	3.0472		3.0825	3.0825	3.8338
Cl5	1.9007	2.7727	3.7512	3.0825		3.0950	2.9476
Cl6	1.9007	2.7727	3.7512	3.0825	3.0950		2.9476
H7	2.2169	1.1078	2.0678	3.8338	2.9476	2.9476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.046	C1	C2	H7	112.136
C2	C1	Cl4	113.330	C2	C1	Cl5	106.591
C2	C1	Cl6	106.591	O3	C2	H7	123.819
Cl4	C1	Cl5	110.558	Cl4	C1	Cl6	110.558
Cl5	C1	Cl6	109.008

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: BLYP/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	-0.544
2	C	0.291
3	O	-0.273
4	Cl	0.159
5	Cl	0.099
6	Cl	0.099
7	H	0.169

	x	y	z	Total
	1.288	0.582	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	8.260	1.207	0.000
y	1.207	8.382	0.000
z	0.000	0.000	8.332

<r²>	283.517
(<r²>)^1/2	16.838

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)