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	hartrees
Energy at 0K	-1532.588095
Energy at 298.15K	-1532.589494
HF Energy	-1532.588095
Nuclear repulsion energy	428.561343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2995	2877	31.00
2	A'	1862	1789	147.04
3	A'	1395	1340	11.75
4	A'	1020	980	33.91
5	A'	832	799	104.54
6	A'	618	593	83.10
7	A'	434	417	5.03
8	A'	316	304	4.48
9	A'	269	259	1.15
10	A'	199	191	2.93
11	A"	1013	973	24.66
12	A"	700	672	159.06
13	A"	322	310	3.99
14	A"	245	235	1.15
15	A"	80	77	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.040	0.000
C2	0.930	-1.235	0.000
O3	0.495	-2.351	0.000
Cl4	-1.685	-0.354	0.000
Cl5	0.495	0.970	1.476
Cl6	0.495	0.970	-1.476
H7	2.006	-0.983	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5536	2.4334	1.7706	1.8029	1.8029	2.2151
C2	1.5536		1.1975	2.7591	2.6886	2.6886	1.1060
O3	2.4334	1.1975		2.9570	3.6341	3.6341	2.0383
Cl4	1.7706	2.7591	2.9570		2.9469	2.9469	3.7446
Cl5	1.8029	2.6886	3.6341	2.9469		2.9525	2.8766
Cl6	1.8029	2.6886	3.6341	2.9469	2.9525		2.8766
H7	2.2151	1.1060	2.0383	3.7446	2.8766	2.8766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.877	C1	C2	H7	111.689
C2	C1	Cl4	112.035	C2	C1	Cl5	106.218
C2	C1	Cl6	106.218	O3	C2	H7	124.434
Cl4	C1	Cl5	111.106	Cl4	C1	Cl6	111.106
Cl5	C1	Cl6	109.934

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-31G**

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	-0.355
2	C	0.346
3	O	-0.326
4	Cl	0.091
5	Cl	0.055
6	Cl	0.055
7	H	0.133

	x	y	z	Total
	1.176	0.842	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	8.009	0.898	0.000
y	0.898	7.944	0.000
z	0.000	0.000	7.808

<r²>	264.534
(<r²>)^1/2	16.264

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)