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	hartrees
Energy at 0K	-1532.075645
Energy at 298.15K	-1532.077153
HF Energy	-1532.075645
Nuclear repulsion energy	432.055790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2990	2876	33.06
2	A'	1887	1816	166.60
3	A'	1365	1313	11.17
4	A'	1055	1015	29.86
5	A'	864	831	108.87
6	A'	636	612	73.43
7	A'	450	433	4.14
8	A'	320	308	3.82
9	A'	271	261	1.25
10	A'	201	193	3.05
11	A"	1015	976	25.63
12	A"	740	712	148.84
13	A"	327	314	3.43
14	A"	250	240	1.07
15	A"	86	83	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.042	0.000
C2	0.924	-1.225	0.000
O3	0.490	-2.336	0.000
Cl4	-1.670	-0.354	0.000
Cl5	0.490	0.964	1.462
Cl6	0.490	0.964	-1.462
H7	2.008	-0.965	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5437	2.4192	1.7561	1.7854	1.7854	2.2094
C2	1.5437		1.1921	2.7360	2.6672	2.6672	1.1148
O3	2.4192	1.1921		2.9315	3.6083	3.6083	2.0445
Cl4	1.7561	2.7360	2.9315		2.9217	2.9217	3.7282
Cl5	1.7854	2.6672	3.6083	2.9217		2.9233	2.8567
Cl6	1.7854	2.6672	3.6083	2.9217	2.9233		2.8567
H7	2.2094	1.1148	2.0445	3.7282	2.8567	2.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.816	C1	C2	H7	111.399
C2	C1	Cl4	111.858	C2	C1	Cl5	106.258
C2	C1	Cl6	106.258	O3	C2	H7	124.785
Cl4	C1	Cl5	111.171	Cl4	C1	Cl6	111.171
Cl5	C1	Cl6	109.899

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.372
2	C	0.302
3	O	-0.139
4	Cl	0.072
5	Cl	0.042
6	Cl	0.042
7	H	0.053

	x	y	z	Total
	1.077	0.904	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	7.944	0.902	0.000
y	0.902	7.758	0.000
z	0.000	0.000	7.672

<r²>	260.490
(<r²>)^1/2	16.140

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)