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	hartrees
Energy at 0K	-1531.948209
Energy at 298.15K	-1531.949526
HF Energy	-1531.948209
Nuclear repulsion energy	428.133577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2880	2854	39.04
2	A'	1794	1777	164.05
3	A'	1335	1323	9.94
4	A'	975	966	42.95
5	A'	794	787	109.49
6	A'	601	595	92.15
7	A'	421	417	7.31
8	A'	309	306	3.86
9	A'	263	261	0.38
10	A'	192	190	3.00
11	A"	972	963	25.99
12	A"	660	654	176.27
13	A"	314	311	6.30
14	A"	243	240	0.40
15	A"	84	83	4.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	0.041	0.000
C2	0.928	-1.236	0.000
O3	0.498	-2.356	0.000
Cl4	-1.689	-0.348	0.000
Cl5	0.498	0.968	1.478
Cl6	0.498	0.968	-1.478
H7	2.012	-0.971	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5584	2.4415	1.7669	1.8048	1.8048	2.2209
C2	1.5584		1.1998	2.7631	2.6880	2.6880	1.1154
O3	2.4415	1.1998		2.9685	3.6376	3.6376	2.0514
Cl4	1.7669	2.7631	2.9685		2.9492	2.9492	3.7522
Cl5	1.8048	2.6880	3.6376	2.9492		2.9555	2.8696
Cl6	1.8048	2.6880	3.6376	2.9492	2.9555		2.8696
H7	2.2209	1.1154	2.0514	3.7522	2.8696	2.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.027	C1	C2	H7	111.244
C2	C1	Cl4	112.238	C2	C1	Cl5	105.883
C2	C1	Cl6	105.883	O3	C2	H7	124.728
Cl4	C1	Cl5	111.318	Cl4	C1	Cl6	111.318
Cl5	C1	Cl6	109.929

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	-0.491
2	C	0.258
3	O	-0.185
4	Cl	0.113
5	Cl	0.082
6	Cl	0.082
7	H	0.142

	x	y	z	Total
	1.072	0.772	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	8.767	0.956	0.000
y	0.956	8.636	0.000
z	0.000	0.000	8.588

<r²>	265.516
(<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)