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	hartrees
Energy at 0K	-1532.500995
Energy at 298.15K	-1532.502154
HF Energy	-1532.500995
Nuclear repulsion energy	423.015283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2904	2880	40.08
2	A'	1774	1760	139.84
3	A'	1358	1347	10.36
4	A'	960	952	36.71
5	A'	770	764	103.03
6	A'	580	576	98.98
7	A'	403	400	8.00
8	A'	301	299	4.29
9	A'	255	253	0.63
10	A'	189	187	2.65
11	A"	964	956	21.51
12	A"	625	620	176.76
13	A"	307	305	5.79
14	A"	233	231	0.43
15	A"	77	77	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.049	0.000
C2	0.931	-1.246	0.000
O3	0.503	-2.372	0.000
Cl4	-1.704	-0.355	0.000
Cl5	0.503	0.976	1.494
Cl6	0.503	0.976	-1.494
H7	2.017	-0.988	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5730	2.4660	1.7887	1.8187	1.8187	2.2336
C2	1.5730		1.2052	2.7815	2.7114	2.7114	1.1158
O3	2.4660	1.2052		2.9903	3.6667	3.6667	2.0513
Cl4	1.7887	2.7815	2.9903		2.9795	2.9795	3.7740
Cl5	1.8187	2.7114	3.6667	2.9795		2.9884	2.8945
Cl6	1.8187	2.7114	3.6667	2.9795	2.9884		2.8945
H7	2.2336	1.1158	2.0513	3.7740	2.8945	2.8945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.630	C1	C2	H7	111.206
C2	C1	Cl4	111.511	C2	C1	Cl5	105.922
C2	C1	Cl6	105.922	O3	C2	H7	124.164
Cl4	C1	Cl5	111.367	Cl4	C1	Cl6	111.367
Cl5	C1	Cl6	110.487

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	-0.315
2	C	0.279
3	O	-0.292
4	Cl	0.084
5	Cl	0.045
6	Cl	0.045
7	H	0.154

	x	y	z	Total
	1.083	0.717	0.000	1.299
CHELPG
AIM
ESP

	x	y	z
x	8.451	0.885	0.000
y	0.885	8.475	0.000
z	0.000	0.000	8.265

<r²>	270.620
(<r²>)^1/2	16.451

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)