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	hartrees
Energy at 0K	-1532.690836
Energy at 298.15K	-1532.692361
HF Energy	-1532.690836
Nuclear repulsion energy	432.880465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2873	37.26
2	A'	1891	1805	178.44
3	A'	1407	1342	13.11
4	A'	1046	998	39.31
5	A'	862	823	107.80
6	A'	638	609	78.82
7	A'	450	430	4.66
8	A'	323	308	3.77
9	A'	277	265	0.76
10	A'	203	194	3.33
11	A"	1027	980	28.39
12	A"	737	703	156.93
13	A"	330	315	4.69
14	A"	255	243	1.01
15	A"	88	84	6.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.044	0.000
C2	0.919	-1.225	0.000
O3	0.492	-2.332	0.000
Cl4	-1.670	-0.347	0.000
Cl5	0.492	0.959	1.460
Cl6	0.492	0.959	-1.460
H7	1.995	-0.977	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5445	2.4183	1.7510	1.7818	1.7818	2.2074
C2	1.5445		1.1862	2.7329	2.6613	2.6613	1.1041
O3	2.4183	1.1862		2.9342	3.5999	3.5999	2.0230
Cl4	1.7510	2.7329	2.9342		2.9167	2.9167	3.7179
Cl5	1.7818	2.6613	3.5999	2.9167		2.9191	2.8528
Cl6	1.7818	2.6613	3.5999	2.9167	2.9191		2.8528
H7	2.2074	1.1041	2.0230	3.7179	2.8528	2.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.125	C1	C2	H7	111.827
C2	C1	Cl4	111.895	C2	C1	Cl5	106.053
C2	C1	Cl6	106.053	O3	C2	H7	124.048
Cl4	C1	Cl5	111.294	Cl4	C1	Cl6	111.294
Cl5	C1	Cl6	109.998

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/6-311G*

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	-0.476
2	C	0.201
3	O	-0.226
4	Cl	0.109
5	Cl	0.080
6	Cl	0.080
7	H	0.232

	x	y	z	Total
	1.176	0.904	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	8.163	0.968	0.000
y	0.968	7.991	0.000
z	0.000	0.000	8.012

<r²>	260.386
(<r²>)^1/2	16.136

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)