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	hartrees
Energy at 0K	-1531.946734
Energy at 298.15K	-1531.948040
HF Energy	-1531.946734
Nuclear repulsion energy	428.141308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2886	2856	44.68
2	A'	1796	1777	165.85
3	A'	1346	1332	10.35
4	A'	978	967	42.74
5	A'	795	787	109.30
6	A'	601	595	92.18
7	A'	421	417	7.28
8	A'	309	305	3.77
9	A'	263	260	0.37
10	A'	192	190	2.98
11	A"	969	959	25.78
12	A"	661	654	176.65
13	A"	315	312	6.33
14	A"	243	241	0.36
15	A"	84	83	4.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	0.042	0.000
C2	0.926	-1.235	0.000
O3	0.499	-2.356	0.000
Cl4	-1.689	-0.347	0.000
Cl5	0.499	0.967	1.478
Cl6	0.499	0.967	-1.478
H7	2.011	-0.976	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5576	2.4426	1.7669	1.8046	1.8046	2.2233
C2	1.5576		1.1997	2.7621	2.6867	2.6867	1.1155
O3	2.4426	1.1997		2.9706	3.6373	3.6373	2.0476
Cl4	1.7669	2.7621	2.9706		2.9493	2.9493	3.7533
Cl5	1.8046	2.6867	3.6373	2.9493		2.9559	2.8718
Cl6	1.8046	2.6867	3.6373	2.9493	2.9559		2.8718
H7	2.2233	1.1155	2.0476	3.7533	2.8718	2.8718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.202	C1	C2	H7	111.479
C2	C1	Cl4	112.218	C2	C1	Cl5	105.852
C2	C1	Cl6	105.852	O3	C2	H7	124.319
Cl4	C1	Cl5	111.336	Cl4	C1	Cl6	111.336
Cl5	C1	Cl6	109.972

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/6-311G*

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	-0.477
2	C	0.164
3	O	-0.185
4	Cl	0.113
5	Cl	0.082
6	Cl	0.082
7	H	0.219

	x	y	z	Total
	1.066	0.778	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	8.751	0.961	0.000
y	0.961	8.614	0.000
z	0.000	0.000	8.575

<r²>	265.534
(<r²>)^1/2	16.295

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)