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	hartrees
Energy at 0K	-72.623060
Energy at 298.15K	-72.624394
HF Energy	-72.623060
Nuclear repulsion energy	115.796874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2981	2890	35.82
2	A'	1804	1749	172.92
3	A'	1383	1341	11.86
4	A'	1019	988	34.20
5	A'	827	802	108.59
6	A'	610	591	80.16
7	A'	425	412	4.84
8	A'	306	297	4.16
9	A'	261	253	1.03
10	A'	192	186	3.01
11	A"	998	967	29.88
12	A"	703	681	158.34
13	A"	313	304	4.09
14	A"	239	231	1.07
15	A"	80	78	6.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.040	0.000
C2	0.936	-1.243	0.000
O3	0.501	-2.367	0.000
Cl4	-1.701	-0.349	0.000
Cl5	0.501	0.973	1.487
Cl6	0.501	0.973	-1.487
H7	2.016	-0.994	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5656	2.4503	1.7834	1.8151	1.8151	2.2309
C2	1.5656		1.2045	2.7851	2.7040	2.7040	1.1083
O3	2.4503	1.2045		2.9869	3.6556	3.6556	2.0442
Cl4	1.7834	2.7851	2.9869		2.9682	2.9682	3.7729
Cl5	1.8151	2.7040	3.6556	2.9682		2.9731	2.8936
Cl6	1.8151	2.7040	3.6556	2.9682	2.9731		2.8936
H7	2.2309	1.1083	2.0442	3.7729	2.8936	2.8936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.872	C1	C2	H7	111.951
C2	C1	Cl4	112.366	C2	C1	Cl5	105.989
C2	C1	Cl6	105.989	O3	C2	H7	124.177
Cl4	C1	Cl5	111.143	Cl4	C1	Cl6	111.143
Cl5	C1	Cl6	109.966

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G*

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	-0.038
2	C	0.048
3	O	-0.191
4	Cl	0.025
5	Cl	-0.002
6	Cl	-0.002
7	H	0.160

	x	y	z	Total
	1.107	1.082	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	8.924	0.891	0.000
y	0.891	8.885	0.000
z	0.000	0.000	8.724

<r²>	151.791
(<r²>)^1/2	12.320

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)