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	hartrees
Energy at 0K	-1525.135272
Energy at 298.15K	-1525.136545
HF Energy	-1525.135272
Nuclear repulsion energy	418.526463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	2916	22.99
2	A'	1753	1692	85.43
3	A'	1416	1366	8.87
4	A'	992	958	29.70
5	A'	812	783	103.56
6	A'	597	576	87.71
7	A'	404	390	5.73
8	A'	294	284	4.12
9	A'	248	239	2.64
10	A'	195	188	2.04
11	A"	1043	1006	32.79
12	A"	669	646	156.10
13	A"	320	309	3.32
14	A"	224	216	1.11
15	A"	88	85	6.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.055	0.018	0.000
C2	0.939	-1.237	0.000
O3	0.508	-2.375	0.000
Cl4	-1.725	-0.401	0.000
Cl5	0.508	1.003	1.520
Cl6	0.508	1.003	-1.520
H7	2.003	-0.960	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5345	2.4352	1.8289	1.8673	1.8673	2.1792
C2	1.5345		1.2168	2.7916	2.7409	2.7409	1.0992
O3	2.4352	1.2168		2.9800	3.7040	3.7040	2.0578
Cl4	1.8289	2.7916	2.9800		3.0447	3.0447	3.7692
Cl5	1.8673	2.7409	3.7040	3.0447		3.0407	2.8980
Cl6	1.8673	2.7409	3.7040	3.0447	3.0407		2.8980
H7	2.1792	1.0992	2.0578	3.7692	2.8980	2.8980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.120	C1	C2	H7	110.581
C2	C1	Cl4	111.898	C2	C1	Cl5	106.955
C2	C1	Cl6	106.955	O3	C2	H7	125.299
Cl4	C1	Cl5	110.919	Cl4	C1	Cl6	110.919
Cl5	C1	Cl6	109.016

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/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	-0.712
2	C	0.353
3	O	-0.345
4	Cl	0.191
5	Cl	0.140
6	Cl	0.140
7	H	0.233

	x	y	z	Total
	1.412	0.347	0.000	1.454
CHELPG
AIM
ESP

	x	y	z
x	7.395	1.310	0.000
y	1.310	7.134	0.000
z	0.000	0.000	7.453

<r²>	276.590
(<r²>)^1/2	16.631

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)