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	hartrees
Energy at 0K	-1531.983960
Energy at 298.15K	-1531.985229
HF Energy	-1531.983960
Nuclear repulsion energy	430.200702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2876	2841	34.84
2	A'	1777	1756	164.25
3	A'	1327	1311	6.94
4	A'	984	972	37.18
5	A'	795	785	89.83
6	A'	604	597	74.46
7	A'	425	420	5.02
8	A'	303	300	3.43
9	A'	255	252	0.89
10	A'	186	183	3.04
11	A"	958	947	21.72
12	A"	667	658	138.64
13	A"	308	304	4.86
14	A"	237	235	0.78
15	A"	80	79	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	0.048	0.000
C2	0.923	-1.231	0.000
O3	0.497	-2.349	0.000
Cl4	-1.683	-0.341	0.000
Cl5	0.497	0.960	1.468
Cl6	0.497	0.960	-1.468
H7	2.005	-0.970	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5563	2.4402	1.7615	1.7893	1.7893	2.2173
C2	1.5563		1.1961	2.7533	2.6719	2.6719	1.1138
O3	2.4402	1.1961		2.9634	3.6201	3.6201	2.0438
Cl4	1.7615	2.7533	2.9634		2.9326	2.9326	3.7415
Cl5	1.7893	2.6719	3.6201	2.9326		2.9363	2.8560
Cl6	1.7893	2.6719	3.6201	2.9326	2.9363		2.8560
H7	2.2173	1.1138	2.0438	3.7415	2.8560	2.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.379	C1	C2	H7	111.200
C2	C1	Cl4	112.022	C2	C1	Cl5	105.784
C2	C1	Cl6	105.784	O3	C2	H7	124.421
Cl4	C1	Cl5	111.353	Cl4	C1	Cl6	111.353
Cl5	C1	Cl6	110.269

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/Def2TZVPP

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	0.205
2	C	0.012
3	O	-0.170
4	Cl	-0.023
5	Cl	-0.055
6	Cl	-0.055
7	H	0.086

	x	y	z	Total
	0.918	1.150	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	9.706	0.750	0.000
y	0.750	9.936	0.000
z	0.000	0.000	9.569

<r²>	262.710
(<r²>)^1/2	16.208

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)