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	hartrees
Energy at 0K	-1529.753023
Energy at 298.15K	-1529.754818
HF Energy	-1529.753023
Nuclear repulsion energy	435.162936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2858	25.28
2	A'	2035	1833	216.93
3	A'	1513	1363	18.08
4	A'	1153	1038	28.42
5	A'	952	858	94.91
6	A'	685	617	73.14
7	A'	481	433	2.22
8	A'	342	309	3.66
9	A'	293	264	1.87
10	A'	217	196	3.42
11	A"	1142	1029	25.77
12	A"	831	748	126.82
13	A"	354	319	3.43
14	A"	269	242	2.16
15	A"	90	81	8.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.035	0.000
C2	0.917	-1.233	0.000
O3	0.489	-2.320	0.000
Cl4	-1.664	-0.333	0.000
Cl5	0.489	0.953	1.450
Cl6	0.489	0.953	-1.450
H7	1.981	-0.998	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5382	2.3963	1.7486	1.7727	1.7727	2.1940
C2	1.5382		1.1682	2.7334	2.6577	2.6577	1.0898
O3	2.3963	1.1682		2.9303	3.5800	3.5800	1.9930
Cl4	1.7486	2.7334	2.9303		2.8972	2.8972	3.7054
Cl5	1.7727	2.6577	3.5800	2.8972		2.8995	2.8522
Cl6	1.7727	2.6577	3.5800	2.8972	2.8995		2.8522
H7	2.1940	1.0898	1.9930	3.7054	2.8522	2.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.031	C1	C2	H7	112.071
C2	C1	Cl4	112.370	C2	C1	Cl5	106.565
C2	C1	Cl6	106.565	O3	C2	H7	123.898
Cl4	C1	Cl5	110.718	Cl4	C1	Cl6	110.718
Cl5	C1	Cl6	109.733

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: ROHF/cc-pVTZ

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	0.141
2	C	0.215
3	O	-0.259
4	Cl	-0.053
5	Cl	-0.084
6	Cl	-0.084
7	H	0.124

	x	y	z	Total
	1.293	1.233	0.000	1.786
CHELPG
AIM
ESP

<r²>	258.145
(<r²>)^1/2	16.067

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: ROHF/cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)