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	hartrees
Energy at 0K	-71.123200
Energy at 298.15K	-71.124820
HF Energy	-71.123200
Nuclear repulsion energy	114.961753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	2997	18.21
2	A'	1889	1703	158.37
3	A'	1511	1362	22.41
4	A'	1158	1044	15.02
5	A'	925	834	113.71
6	A'	649	585	82.22
7	A'	453	409	2.58
8	A'	329	297	6.38
9	A'	285	257	3.14
10	A'	213	192	3.56
11	A"	1116	1006	53.54
12	A"	785	708	138.01
13	A"	341	308	2.37
14	A"	252	227	3.25
15	A"	83	75	16.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.058	0.020	0.000
C2	0.946	-1.248	0.000
O3	0.503	-2.376	0.000
Cl4	-1.714	-0.367	0.000
Cl5	0.503	0.990	1.499
Cl6	0.503	0.990	-1.499
H7	2.012	-1.031	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5483	2.4370	1.8143	1.8403	1.8403	2.2182
C2	1.5483		1.2122	2.8031	2.7304	2.7304	1.0872
O3	2.4370	1.2122		2.9921	3.6850	3.6850	2.0218
Cl4	1.8143	2.8031	2.9921		3.0007	3.0007	3.7849
Cl5	1.8403	2.7304	3.6850	3.0007		2.9986	2.9342
Cl6	1.8403	2.7304	3.6850	3.0007	2.9986		2.9342
H7	2.2182	1.0872	2.0218	3.7849	2.9342	2.9342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.505	C1	C2	H7	113.477
C2	C1	Cl4	112.703	C2	C1	Cl5	107.050
C2	C1	Cl6	107.050	O3	C2	H7	123.018
Cl4	C1	Cl5	110.386	Cl4	C1	Cl6	110.386
Cl5	C1	Cl6	109.119

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-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	-0.492
2	C	0.106
3	O	-0.130
4	Cl	0.136
5	Cl	0.088
6	Cl	0.088
7	H	0.203

	x	y	z	Total
	1.855	1.165	0.000	2.191
CHELPG
AIM
ESP

	x	y	z
x	6.922	1.547	0.000
y	1.547	6.824	0.000
z	0.000	0.000	7.336

<r²>	155.455
(<r²>)^1/2	12.468

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)