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	hartrees
Energy at 0K	-1529.581504
Energy at 298.15K	-1529.583297
HF Energy	-1529.581504
Nuclear repulsion energy	434.541083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2918	25.67
2	A'	2061	1852	199.98
3	A'	1528	1373	19.57
4	A'	1161	1043	27.52
5	A'	966	868	104.44
6	A'	690	620	76.43
7	A'	485	436	2.26
8	A'	349	313	4.48
9	A'	299	269	2.28
10	A'	224	201	3.48
11	A"	1146	1030	28.42
12	A"	843	757	139.18
13	A"	357	321	2.50
14	A"	272	244	2.44
15	A"	88	79	9.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.048	0.038	0.000
C2	0.921	-1.232	0.000
O3	0.487	-2.324	0.000
Cl4	-1.662	-0.344	0.000
Cl5	0.487	0.959	1.451
Cl6	0.487	0.959	-1.451
H7	1.985	-1.003	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5413	2.4019	1.7512	1.7743	1.7743	2.1992
C2	1.5413		1.1744	2.7309	2.6640	2.6640	1.0889
O3	2.4019	1.1744		2.9215	3.5892	3.5892	1.9976
Cl4	1.7512	2.7309	2.9215		2.9016	2.9016	3.7057
Cl5	1.7743	2.6640	3.5892	2.9016		2.9026	2.8634
Cl6	1.7743	2.6640	3.5892	2.9016	2.9026		2.8634
H7	2.1992	1.0889	1.9976	3.7057	2.8634	2.8634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.805	C1	C2	H7	112.325
C2	C1	Cl4	111.925	C2	C1	Cl5	106.717
C2	C1	Cl6	106.717	O3	C2	H7	123.870
Cl4	C1	Cl5	110.778	Cl4	C1	Cl6	110.778
Cl5	C1	Cl6	109.764

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/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	-0.391
2	C	0.368
3	O	-0.401
4	Cl	0.099
5	Cl	0.058
6	Cl	0.058
7	H	0.210

	x	y	z	Total
	1.440	1.056	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	7.328	0.927	0.000
y	0.927	7.219	0.000
z	0.000	0.000	7.172

<r²>	259.005
(<r²>)^1/2	16.094

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)