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	hartrees
Energy at 0K	-1532.553627
Energy at 298.15K	-1532.554875
HF Energy	-1532.553627
Nuclear repulsion energy	426.661051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2928	2878	35.44
2	A'	1786	1756	179.44
3	A'	1354	1331	9.11
4	A'	978	961	36.92
5	A'	779	766	102.35
6	A'	592	581	95.33
7	A'	413	406	7.89
8	A'	310	305	3.83
9	A'	262	257	0.66
10	A'	191	188	3.04
11	A"	973	957	23.87
12	A"	632	621	172.51
13	A"	313	307	6.55
14	A"	240	235	0.47
15	A"	76	74	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	0.039	0.000
C2	0.929	-1.239	0.000
O3	0.501	-2.366	0.000
Cl4	-1.696	-0.340	0.000
Cl5	0.501	0.968	1.485
Cl6	0.501	0.968	-1.485
H7	2.009	-0.980	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5607	2.4500	1.7708	1.8126	1.8126	2.2227
C2	1.5607		1.2056	2.7754	2.6939	2.6939	1.1105
O3	2.4500	1.2056		2.9890	3.6494	3.6494	2.0485
Cl4	1.7708	2.7754	2.9890		2.9572	2.9572	3.7603
Cl5	1.8126	2.6939	3.6494	2.9572		2.9690	2.8756
Cl6	1.8126	2.6939	3.6494	2.9572	2.9690		2.8756
H7	2.2227	1.1105	2.0485	3.7603	2.8756	2.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.595	C1	C2	H7	111.207
C2	C1	Cl4	111.901	C2	C1	Cl5	105.756
C2	C1	Cl6	105.756	O3	C2	H7	124.198
Cl4	C1	Cl5	111.360	Cl4	C1	Cl6	111.360
Cl5	C1	Cl6	110.430

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-31+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	-0.223
2	C	0.055
3	O	-0.262
4	Cl	0.125
5	Cl	0.068
6	Cl	0.068
7	H	0.169

	x	y	z	Total
	1.071	1.028	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	9.801	0.800	0.000
y	0.800	10.176	0.000
z	0.000	0.000	9.689

<r²>	266.925
(<r²>)^1/2	16.338

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)