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	hartrees
Energy at 0K	-1525.460259
Energy at 298.15K	-1525.461744
HF Energy	-1525.460259
Nuclear repulsion energy	430.137298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	2892	23.84
2	A'	1788	1698	93.82
3	A'	1416	1345	7.31
4	A'	997	947	35.58
5	A'	840	798	88.37
6	A'	634	602	76.61
7	A'	441	419	4.15
8	A'	322	306	3.66
9	A'	269	256	2.01
10	A'	206	196	3.26
11	A"	1049	996	30.19
12	A"	706	670	137.66
13	A"	336	319	3.89
14	A"	248	236	1.25
15	A"	95	90	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.046	0.000
C2	0.926	-1.221	0.000
O3	0.490	-2.354	0.000
Cl4	-1.668	-0.373	0.000
Cl5	0.490	0.976	1.467
Cl6	0.490	0.976	-1.467
H7	1.991	-0.950	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5459	2.4415	1.7597	1.7938	1.7938	2.1891
C2	1.5459		1.2135	2.7291	2.6777	2.6777	1.0987
O3	2.4415	1.2135		2.9289	3.6384	3.6384	2.0553
Cl4	1.7597	2.7291	2.9289		2.9372	2.9372	3.7036
Cl5	1.7938	2.6777	3.6384	2.9372		2.9344	2.8482
Cl6	1.7938	2.6777	3.6384	2.9372	2.9344		2.8482
H7	2.1891	1.0987	2.0553	3.7036	2.8482	2.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.008	C1	C2	H7	110.599
C2	C1	Cl4	111.134	C2	C1	Cl5	106.363
C2	C1	Cl6	106.363	O3	C2	H7	125.393
Cl4	C1	Cl5	111.490	Cl4	C1	Cl6	111.490
Cl5	C1	Cl6	109.752

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G*

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	-0.551
2	C	0.313
3	O	-0.366
4	Cl	0.140
5	Cl	0.106
6	Cl	0.106
7	H	0.252

	x	y	z	Total
	1.278	0.751	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	7.454	1.022	0.000
y	1.022	7.370	0.000
z	0.000	0.000	7.312

<r²>	263.108
(<r²>)^1/2	16.221

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)