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	hartrees
Energy at 0K	-1532.502338
Energy at 298.15K	-1532.503509
HF Energy	-1532.502338
Nuclear repulsion energy	423.016018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2898	2876	37.50
2	A'	1773	1760	138.87
3	A'	1351	1340	10.30
4	A'	960	953	36.65
5	A'	770	764	102.89
6	A'	580	576	99.04
7	A'	403	400	8.11
8	A'	301	299	4.30
9	A'	255	253	0.63
10	A'	188	187	2.66
11	A"	964	957	21.79
12	A"	623	619	176.34
13	A"	307	304	5.83
14	A"	233	231	0.43
15	A"	77	76	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.034	0.000
C2	0.938	-1.248	0.000
O3	0.504	-2.378	0.000
Cl4	-1.709	-0.354	0.000
Cl5	0.504	0.980	1.499
Cl6	0.504	0.980	-1.499
H7	2.021	-0.988	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5662	2.4567	1.7907	1.8322	1.8322	2.2298
C2	1.5662		1.2100	2.7938	2.7203	2.7203	1.1140
O3	2.4567	1.2100		2.9991	3.6772	3.6772	2.0574
Cl4	1.7907	2.7938	2.9991		2.9871	2.9871	3.7833
Cl5	1.8322	2.7203	3.6772	2.9871		2.9980	2.9017
Cl6	1.8322	2.7203	3.6772	2.9871	2.9980		2.9017
H7	2.2298	1.1140	2.0574	3.7833	2.9017	2.9017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.981	C1	C2	H7	111.489
C2	C1	Cl4	112.495	C2	C1	Cl5	106.087
C2	C1	Cl6	106.087	O3	C2	H7	124.530
Cl4	C1	Cl5	111.072	Cl4	C1	Cl6	111.072
Cl5	C1	Cl6	109.793

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	-0.321
2	C	0.331
3	O	-0.301
4	Cl	0.084
5	Cl	0.045
6	Cl	0.045
7	H	0.117

	x	y	z	Total
	1.083	0.711	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	8.464	0.882	0.000
y	0.882	8.485	0.000
z	0.000	0.000	8.278

<r²>	270.600
(<r²>)^1/2	16.450

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)