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	hartrees
Energy at 0K	-1524.546422
Energy at 298.15K	-1524.547809
HF Energy	-1524.546422
Nuclear repulsion energy	422.347832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	2930	20.02
2	A'	1784	1719	85.11
3	A'	1418	1366	8.54
4	A'	1026	989	26.49
5	A'	839	808	109.27
6	A'	619	596	81.02
7	A'	422	407	4.62
8	A'	304	292	4.36
9	A'	254	245	3.02
10	A'	200	193	2.40
11	A"	1055	1016	35.21
12	A"	703	677	152.30
13	A"	329	317	2.83
14	A"	231	223	1.36
15	A"	90	87	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.053	0.023	0.000
C2	0.933	-1.224	0.000
O3	0.503	-2.360	0.000
Cl4	-1.708	-0.398	0.000
Cl5	0.503	0.994	1.504
Cl6	0.503	0.994	-1.504
H7	1.997	-0.948	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5262	2.4251	1.8103	1.8458	1.8458	2.1728
C2	1.5262		1.2142	2.7664	2.7145	2.7145	1.0998
O3	2.4251	1.2142		2.9555	3.6759	3.6759	2.0559
Cl4	1.8103	2.7664	2.9555		3.0143	3.0143	3.7451
Cl5	1.8458	2.7145	3.6759	3.0143		3.0078	2.8750
Cl6	1.8458	2.7145	3.6759	3.0143	3.0078		2.8750
H7	2.1728	1.0998	2.0559	3.7451	2.8750	2.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.089	C1	C2	H7	110.621
C2	C1	Cl4	111.736	C2	C1	Cl5	106.835
C2	C1	Cl6	106.835	O3	C2	H7	125.290
Cl4	C1	Cl5	111.060	Cl4	C1	Cl6	111.060
Cl5	C1	Cl6	109.124

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/3-21G

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	-0.808
2	C	0.352
3	O	-0.354
4	Cl	0.218
5	Cl	0.168
6	Cl	0.168
7	H	0.256

	x	y	z	Total
	1.427	0.441	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	7.243	1.286	0.000
y	1.286	6.994	0.000
z	0.000	0.000	7.273

<r²>	272.198
(<r²>)^1/2	16.498

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)