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	hartrees
Energy at 0K	-1531.880424
Energy at 298.15K	-1531.881803
HF Energy	-1531.880424
Nuclear repulsion energy	422.144329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2955	17.15
2	A'	1776	1699	111.38
3	A'	1417	1355	10.15
4	A'	1064	1018	19.42
5	A'	835	799	108.00
6	A'	614	587	86.07
7	A'	428	409	4.93
8	A'	311	298	5.16
9	A'	265	253	2.55
10	A'	199	190	2.89
11	A"	1033	988	34.31
12	A"	684	654	154.84
13	A"	325	311	2.73
14	A"	236	226	1.69
15	A"	82	78	8.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.054	0.018	0.000
C2	0.936	-1.226	0.000
O3	0.503	-2.366	0.000
Cl4	-1.711	-0.381	0.000
Cl5	0.503	0.989	1.505
Cl6	0.503	0.989	-1.505
H7	2.007	-0.983	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5251	2.4254	1.8098	1.8467	1.8467	2.1942
C2	1.5251		1.2189	2.7786	2.7133	2.7133	1.0982
O3	2.4254	1.2189		2.9730	3.6771	3.6771	2.0430
Cl4	1.8098	2.7786	2.9730		3.0078	3.0078	3.7663
Cl5	1.8467	2.7133	3.6771	3.0078		3.0101	2.9011
Cl6	1.8467	2.7133	3.6771	3.0078	3.0101		2.9011
H7	2.1942	1.0982	2.0430	3.7663	2.9011	2.9011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.860	C1	C2	H7	112.518
C2	C1	Cl4	112.580	C2	C1	Cl5	106.775
C2	C1	Cl6	106.775	O3	C2	H7	123.622
Cl4	C1	Cl5	110.682	Cl4	C1	Cl6	110.682
Cl5	C1	Cl6	109.170

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/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	-0.723
2	C	0.314
3	O	-0.313
4	Cl	0.204
5	Cl	0.151
6	Cl	0.151
7	H	0.216

	x	y	z	Total
	1.418	0.815	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	7.549	1.247	0.000
y	1.247	7.568	0.000
z	0.000	0.000	7.587

<r²>	272.270
(<r²>)^1/2	16.501

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)