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	hartrees
Energy at 0K	-1532.782507
Energy at 298.15K	-1532.784033
HF Energy	-1532.782507
Nuclear repulsion energy	433.848571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3009	2884	37.51
2	A'	1893	1815	177.04
3	A'	1404	1346	12.88
4	A'	1047	1004	39.38
5	A'	863	827	108.03
6	A'	638	612	77.83
7	A'	451	433	4.56
8	A'	320	307	3.77
9	A'	277	266	0.97
10	A'	205	197	3.31
11	A"	1025	982	28.36
12	A"	740	709	156.72
13	A"	329	315	4.41
14	A"	254	243	1.01
15	A"	90	86	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.045	0.000
C2	0.919	-1.220	0.000
O3	0.490	-2.325	0.000
Cl4	-1.664	-0.352	0.000
Cl5	0.490	0.959	1.456
Cl6	0.490	0.959	-1.456
H7	1.994	-0.973	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5416	2.4122	1.7474	1.7775	1.7775	2.2049
C2	1.5416		1.1851	2.7249	2.6556	2.6556	1.1030
O3	2.4122	1.1851		2.9207	3.5920	3.5920	2.0224
Cl4	1.7474	2.7249	2.9207		2.9115	2.9115	3.7101
Cl5	1.7775	2.6556	3.5920	2.9115		2.9115	2.8483
Cl6	1.7775	2.6556	3.5920	2.9115	2.9115		2.8483
H7	2.2049	1.1030	2.0224	3.7101	2.8483	2.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.904	C1	C2	H7	111.902
C2	C1	Cl4	111.740	C2	C1	Cl5	106.060
C2	C1	Cl6	106.060	O3	C2	H7	124.194
Cl4	C1	Cl5	111.376	Cl4	C1	Cl6	111.376
Cl5	C1	Cl6	109.969

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-311G*

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	-0.481
2	C	0.195
3	O	-0.220
4	Cl	0.111
5	Cl	0.082
6	Cl	0.082
7	H	0.230

	x	y	z	Total
	1.173	0.888	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	8.178	0.974	0.000
y	0.974	7.986	0.000
z	0.000	0.000	8.008

<r²>	259.285
(<r²>)^1/2	16.102

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)