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	hartrees
Energy at 0K	-71.274689
Energy at 298.15K	-71.276434
HF Energy	-71.274689
Nuclear repulsion energy	117.386683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2936	39.39
2	A'	2041	1833	243.82
3	A'	1503	1350	24.46
4	A'	1173	1054	25.97
5	A'	973	874	120.99
6	A'	681	612	77.46
7	A'	481	432	2.49
8	A'	341	306	4.77
9	A'	293	263	1.99
10	A'	216	194	3.60
11	A"	1132	1017	40.41
12	A"	856	769	148.04
13	A"	348	312	2.96
14	A"	267	239	2.59
15	A"	88	79	10.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.040	0.000
C2	0.927	-1.241	0.000
O3	0.492	-2.344	0.000
Cl4	-1.675	-0.337	0.000
Cl5	0.492	0.962	1.459
Cl6	0.492	0.962	-1.459
H7	1.998	-1.007	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5558	2.4256	1.7602	1.7830	1.7830	2.2160
C2	1.5558		1.1859	2.7548	2.6784	2.6784	1.0958
O3	2.4256	1.1859		2.9531	3.6139	3.6139	2.0143
Cl4	1.7602	2.7548	2.9531		2.9172	2.9172	3.7331
Cl5	1.7830	2.6784	3.6139	2.9172		2.9182	2.8765
Cl6	1.7830	2.6784	3.6139	2.9172	2.9182		2.8765
H7	2.2160	1.0958	2.0143	3.7331	2.8765	2.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.868	C1	C2	H7	112.216
C2	C1	Cl4	112.200	C2	C1	Cl5	106.477
C2	C1	Cl6	106.477	O3	C2	H7	123.915
Cl4	C1	Cl5	110.834	Cl4	C1	Cl6	110.834
Cl5	C1	Cl6	109.836

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-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	0.020
2	C	-0.026
3	O	-0.110
4	Cl	0.003
5	Cl	-0.035
6	Cl	-0.035
7	H	0.182

	x	y	z	Total
	1.474	1.239	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	7.347	1.003	0.000
y	1.003	7.314	0.000
z	0.000	0.000	7.412

<r²>	149.197
(<r²>)^1/2	12.215

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)