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	hartrees
Energy at 0K	-1532.116126
Energy at 298.15K	-1532.117664
HF Energy	-1532.116126
Nuclear repulsion energy	432.957051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2990	2872	32.05
2	A'	1886	1811	175.24
3	A'	1389	1334	12.25
4	A'	1043	1002	39.10
5	A'	861	827	108.67
6	A'	637	612	78.63
7	A'	450	432	4.74
8	A'	323	311	3.77
9	A'	277	266	0.78
10	A'	204	196	3.31
11	A"	1028	987	28.57
12	A"	736	707	157.03
13	A"	330	317	4.75
14	A"	255	245	0.99
15	A"	87	84	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.044	0.000
C2	0.920	-1.224	0.000
O3	0.491	-2.331	0.000
Cl4	-1.668	-0.349	0.000
Cl5	0.491	0.960	1.459
Cl6	0.491	0.960	-1.459
H7	1.997	-0.971	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5449	2.4170	1.7506	1.7815	1.7815	2.2060
C2	1.5449		1.1867	2.7324	2.6616	2.6616	1.1059
O3	2.4170	1.1867		2.9303	3.5995	3.5995	2.0291
Cl4	1.7506	2.7324	2.9303		2.9161	2.9161	3.7172
Cl5	1.7815	2.6616	3.5995	2.9161		2.9182	2.8502
Cl6	1.7815	2.6616	3.5995	2.9161	2.9182		2.8502
H7	2.2060	1.1059	2.0291	3.7172	2.8502	2.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.939	C1	C2	H7	111.579
C2	C1	Cl4	111.871	C2	C1	Cl5	106.073
C2	C1	Cl6	106.073	O3	C2	H7	124.481
Cl4	C1	Cl5	111.299	Cl4	C1	Cl6	111.299
Cl5	C1	Cl6	109.973

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/6-311G**

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	-0.486
2	C	0.289
3	O	-0.218
4	Cl	0.109
5	Cl	0.079
6	Cl	0.079
7	H	0.148

	x	y	z	Total
	1.174	0.889	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	8.222	0.962	0.000
y	0.962	8.047	0.000
z	0.000	0.000	8.055

<r²>	260.349
(<r²>)^1/2	16.135

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)