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	hartrees
Energy at 0K	-1531.997395
Energy at 298.15K	-1531.998896
HF Energy	-1531.997395
Nuclear repulsion energy	432.421421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	2877	29.62
2	A'	1896	1810	150.78
3	A'	1394	1330	11.01
4	A'	1052	1004	33.46
5	A'	866	826	109.24
6	A'	639	610	74.73
7	A'	452	431	4.04
8	A'	323	308	4.60
9	A'	275	263	1.40
10	A'	202	193	3.23
11	A"	1023	976	28.24
12	A"	744	710	152.31
13	A"	328	313	3.23
14	A"	251	239	1.51
15	A"	82	78	5.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.045	0.000
C2	0.924	-1.223	0.000
O3	0.490	-2.335	0.000
Cl4	-1.668	-0.353	0.000
Cl5	0.490	0.962	1.461
Cl6	0.490	0.962	-1.461
H7	2.001	-0.970	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5462	2.4227	1.7528	1.7826	1.7826	2.2087
C2	1.5462		1.1937	2.7333	2.6639	2.6639	1.1065
O3	2.4227	1.1937		2.9296	3.6064	3.6064	2.0364
Cl4	1.7528	2.7333	2.9296		2.9189	2.9189	3.7199
Cl5	1.7826	2.6639	3.6064	2.9189		2.9216	2.8546
Cl6	1.7826	2.6639	3.6064	2.9189	2.9216		2.8546
H7	2.2087	1.1065	2.0364	3.7199	2.8546	2.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.807	C1	C2	H7	111.663
C2	C1	Cl4	111.744	C2	C1	Cl5	106.094
C2	C1	Cl6	106.094	O3	C2	H7	124.530
Cl4	C1	Cl5	111.299	Cl4	C1	Cl6	111.299
Cl5	C1	Cl6	110.063

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	-0.435
2	C	0.334
3	O	-0.326
4	Cl	0.114
5	Cl	0.079
6	Cl	0.079
7	H	0.157

	x	y	z	Total
	1.185	0.888	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	7.889	0.877	0.000
y	0.877	7.832	0.000
z	0.000	0.000	7.655

<r²>	260.325
(<r²>)^1/2	16.135

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)