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	hartrees
Energy at 0K	-1532.316842
Energy at 298.15K	-1532.318272
HF Energy	-1532.316842
Nuclear repulsion energy	423.200563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3119	11.62
2	A'	1807	1807	109.37
3	A'	1420	1420	10.19
4	A'	1073	1073	20.24
5	A'	859	859	94.66
6	A'	624	624	73.14
7	A'	438	438	3.04
8	A'	304	304	5.26
9	A'	266	266	3.55
10	A'	203	203	2.38
11	A"	1047	1047	37.01
12	A"	724	724	128.15
13	A"	333	333	2.28
14	A"	235	235	2.26
15	A"	81	81	9.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.059	0.020	0.000
C2	0.939	-1.228	0.000
O3	0.499	-2.361	0.000
Cl4	-1.704	-0.388	0.000
Cl5	0.499	0.992	1.497
Cl6	0.499	0.992	-1.497
H7	2.010	-0.992	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5272	2.4213	1.8091	1.8388	1.8388	2.1982
C2	1.5272		1.2155	2.7734	2.7137	2.7137	1.0968
O3	2.4213	1.2155		2.9578	3.6722	3.6722	2.0390
Cl4	1.8091	2.7734	2.9578		2.9997	2.9997	3.7630
Cl5	1.8388	2.7137	3.6722	2.9997		2.9948	2.9090
Cl6	1.8388	2.7137	3.6722	2.9997	2.9948		2.9090
H7	2.1982	1.0968	2.0390	3.7630	2.9090	2.9090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.575	C1	C2	H7	112.782
C2	C1	Cl4	112.191	C2	C1	Cl5	107.095
C2	C1	Cl6	107.095	O3	C2	H7	123.643
Cl4	C1	Cl5	110.631	Cl4	C1	Cl6	110.631
Cl5	C1	Cl6	109.045

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: M06-2X/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	-0.709
2	C	0.317
3	O	-0.314
4	Cl	0.197
5	Cl	0.149
6	Cl	0.149
7	H	0.211

	x	y	z	Total
	1.508	0.807	0.000	1.711
CHELPG
AIM
ESP

	x	y	z
x	7.441	1.310	0.000
y	1.310	7.350	0.000
z	0.000	0.000	7.474

<r²>	271.260
(<r²>)^1/2	16.470

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

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

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)