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	hartrees
Energy at 0K	-1532.394315
Energy at 298.15K	-1532.395765
HF Energy	-1532.394315
Nuclear repulsion energy	432.665625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2978	2863	29.38
2	A'	1874	1802	146.35
3	A'	1381	1328	10.54
4	A'	1038	998	33.94
5	A'	852	819	96.98
6	A'	632	608	69.15
7	A'	446	428	3.66
8	A'	315	303	3.72
9	A'	267	256	1.27
10	A'	195	188	3.07
11	A"	1012	973	23.09
12	A"	730	702	135.94
13	A"	321	309	3.64
14	A"	245	236	1.32
15	A"	85	82	4.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.042	0.000
C2	0.922	-1.227	0.000
O3	0.491	-2.337	0.000
Cl4	-1.670	-0.342	0.000
Cl5	0.491	0.959	1.459
Cl6	0.491	0.959	-1.459
H7	1.999	-0.969	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5468	2.4217	1.7508	1.7819	1.7819	2.2064
C2	1.5468		1.1903	2.7391	2.6629	2.6629	1.1074
O3	2.4217	1.1903		2.9413	3.6040	3.6040	2.0354
Cl4	1.7508	2.7391	2.9413		2.9148	2.9148	3.7223
Cl5	1.7819	2.6629	3.6040	2.9148		2.9182	2.8488
Cl6	1.7819	2.6629	3.6040	2.9148	2.9182		2.8488
H7	2.2064	1.1074	2.0354	3.7223	2.8488	2.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.932	C1	C2	H7	111.387
C2	C1	Cl4	112.181	C2	C1	Cl5	106.044
C2	C1	Cl6	106.044	O3	C2	H7	124.681
Cl4	C1	Cl5	111.193	Cl4	C1	Cl6	111.193
Cl5	C1	Cl6	109.940

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.003
2	C	0.167
3	O	-0.203
4	Cl	-0.027
5	Cl	-0.051
6	Cl	-0.051
7	H	0.164

	x	y	z	Total
	1.093	0.934	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	8.846	0.757	0.000
y	0.757	8.812	0.000
z	0.000	0.000	8.675

<r²>	259.747
(<r²>)^1/2	16.117

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)