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	hartrees
Energy at 0K	-1525.555091
Energy at 298.15K	-1525.556569
HF Energy	-1525.555091
Nuclear repulsion energy	431.112410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	2909	23.84
2	A'	1790	1710	93.37
3	A'	1410	1346	7.13
4	A'	997	952	36.28
5	A'	842	804	89.79
6	A'	635	607	74.88
7	A'	442	422	4.07
8	A'	319	305	3.77
9	A'	267	255	2.18
10	A'	204	195	3.45
11	A"	1046	999	30.03
12	A"	706	674	138.65
13	A"	334	319	3.46
14	A"	246	235	1.32
15	A"	97	93	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	0.048	0.000
C2	0.928	-1.216	0.000
O3	0.486	-2.344	0.000
Cl4	-1.660	-0.384	0.000
Cl5	0.486	0.977	1.464
Cl6	0.486	0.977	-1.464
H7	1.992	-0.946	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5433	2.4330	1.7561	1.7900	1.7900	2.1886
C2	1.5433		1.2118	2.7184	2.6735	2.6735	1.0974
O3	2.4330	1.2118		2.9066	3.6298	3.6298	2.0544
Cl4	1.7561	2.7184	2.9066		2.9332	2.9332	3.6949
Cl5	1.7900	2.6735	3.6298	2.9332		2.9276	2.8478
Cl6	1.7900	2.6735	3.6298	2.9332	2.9276		2.8478
H7	2.1886	1.0974	2.0544	3.6949	2.8478	2.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.588	C1	C2	H7	110.825
C2	C1	Cl4	110.791	C2	C1	Cl5	106.421
C2	C1	Cl6	106.421	O3	C2	H7	125.586
Cl4	C1	Cl5	111.613	Cl4	C1	Cl6	111.613
Cl5	C1	Cl6	109.726

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/3-21G*

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	-0.548
2	C	0.315
3	O	-0.361
4	Cl	0.139
5	Cl	0.105
6	Cl	0.105
7	H	0.246

	x	y	z	Total
	1.278	0.731	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	7.429	1.030	0.000
y	1.030	7.349	0.000
z	0.000	0.000	7.277

<r²>	261.907
(<r²>)^1/2	16.184

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)