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	hartrees
Energy at 0K	-1532.475438
Energy at 298.15K	-1532.476704
HF Energy	-1532.475438
Nuclear repulsion energy	418.287438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	2949	19.16
2	A'	1742	1676	110.34
3	A'	1413	1360	10.44
4	A'	1031	992	21.75
5	A'	807	776	103.70
6	A'	591	569	93.79
7	A'	410	395	6.04
8	A'	302	291	4.81
9	A'	258	248	2.18
10	A'	194	187	2.56
11	A"	1020	981	31.32
12	A"	647	622	160.34
13	A"	318	306	3.48
14	A"	230	221	1.32
15	A"	79	76	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.056	0.012	0.000
C2	0.942	-1.238	0.000
O3	0.509	-2.382	0.000
Cl4	-1.729	-0.382	0.000
Cl5	0.509	0.997	1.522
Cl6	0.509	0.997	-1.522
H7	2.013	-0.994	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5328	2.4365	1.8280	1.8684	1.8684	2.2012
C2	1.5328		1.2225	2.8053	2.7384	2.7384	1.0985
O3	2.4365	1.2225		3.0018	3.7054	3.7054	2.0460
Cl4	1.8280	2.8053	3.0018		3.0378	3.0378	3.7923
Cl5	1.8684	2.7384	3.7054	3.0378		3.0433	2.9228
Cl6	1.8684	2.7384	3.7054	3.0378	3.0433		2.9228
H7	2.2012	1.0985	2.0460	3.7923	2.9228	2.9228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.940	C1	C2	H7	112.501
C2	C1	Cl4	112.878	C2	C1	Cl5	106.834
C2	C1	Cl6	106.834	O3	C2	H7	123.559
Cl4	C1	Cl5	110.529	Cl4	C1	Cl6	110.529
Cl5	C1	Cl6	109.063

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/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	-0.617
2	C	0.315
3	O	-0.303
4	Cl	0.176
5	Cl	0.121
6	Cl	0.121
7	H	0.189

	x	y	z	Total
	1.399	0.749	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	7.718	1.271	0.000
y	1.271	7.715	0.000
z	0.000	0.000	7.788

<r²>	276.764
(<r²>)^1/2	16.636

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)