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	hartrees
Energy at 0K	-1532.442054
Energy at 298.15K	-1532.443602
HF Energy	-1532.442054
Nuclear repulsion energy	432.566680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	2912	21.24
2	A'	1916	1825	171.52
3	A'	1393	1327	10.54
4	A'	1055	1005	33.10
5	A'	874	833	94.14
6	A'	636	605	66.53
7	A'	457	436	2.84
8	A'	319	303	4.13
9	A'	277	264	1.58
10	A'	206	196	2.82
11	A"	1034	985	32.31
12	A"	770	733	127.09
13	A"	336	320	3.69
14	A"	250	239	1.78
15	A"	88	84	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.045	0.000
C2	0.927	-1.224	0.000
O3	0.488	-2.333	0.000
Cl4	-1.666	-0.357	0.000
Cl5	0.488	0.964	1.459
Cl6	0.488	0.964	-1.459
H7	2.005	-0.982	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5478	2.4195	1.7541	1.7812	1.7812	2.2164
C2	1.5478		1.1927	2.7345	2.6662	2.6662	1.1047
O3	2.4195	1.1927		2.9231	3.6053	3.6053	2.0312
Cl4	1.7541	2.7345	2.9231		2.9182	2.9182	3.7242
Cl5	1.7812	2.6662	3.6053	2.9182		2.9175	2.8666
Cl6	1.7812	2.6662	3.6053	2.9182	2.9175		2.8666
H7	2.2164	1.1047	2.0312	3.7242	2.8666	2.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.466	C1	C2	H7	112.283
C2	C1	Cl4	111.671	C2	C1	Cl5	106.224
C2	C1	Cl6	106.224	O3	C2	H7	124.251
Cl4	C1	Cl5	111.261	Cl4	C1	Cl6	111.261
Cl5	C1	Cl6	109.964

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: M06-2X/6-31+G**

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	-0.549
2	C	0.219
3	O	-0.285
4	Cl	0.168
5	Cl	0.131
6	Cl	0.131
7	H	0.186

	x	y	z	Total
	1.233	1.054	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	9.137	0.871	0.000
y	0.871	9.259	0.000
z	0.000	0.000	8.995

<r²>	260.724
(<r²>)^1/2	16.147

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)