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	hartrees
Energy at 0K	-1529.660995
Energy at 298.15K	-1529.662798
HF Energy	-1529.660995
Nuclear repulsion energy	433.640200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	2757	25.83
2	A'	2052	1767	221.54
3	A'	1494	1286	20.59
4	A'	1160	998	24.59
5	A'	953	820	111.57
6	A'	683	588	77.92
7	A'	479	412	2.68
8	A'	344	296	3.86
9	A'	294	253	2.03
10	A'	221	191	3.30
11	A"	1137	978	27.03
12	A"	826	711	145.74
13	A"	356	306	3.20
14	A"	269	232	1.91
15	A"	94	81	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.049	0.033	0.000
C2	0.921	-1.234	0.000
O3	0.488	-2.324	0.000
Cl4	-1.666	-0.346	0.000
Cl5	0.488	0.961	1.455
Cl6	0.488	0.961	-1.455
H7	1.994	-0.997	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5391	2.3977	1.7566	1.7807	1.7807	2.2008
C2	1.5391		1.1722	2.7356	2.6695	2.6695	1.0983
O3	2.3977	1.1722		2.9241	3.5928	3.5928	2.0068
Cl4	1.7566	2.7356	2.9241		2.9099	2.9099	3.7171
Cl5	1.7807	2.6695	3.5928	2.9099		2.9101	2.8667
Cl6	1.7807	2.6695	3.5928	2.9099	2.9101		2.8667
H7	2.2008	1.0983	2.0068	3.7171	2.8667	2.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.776	C1	C2	H7	112.038
C2	C1	Cl4	112.042	C2	C1	Cl5	106.823
C2	C1	Cl6	106.823	O3	C2	H7	124.186
Cl4	C1	Cl5	110.700	Cl4	C1	Cl6	110.700
Cl5	C1	Cl6	109.598

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

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	-0.310
2	C	0.415
3	O	-0.230
4	Cl	0.047
5	Cl	0.009
6	Cl	0.009
7	H	0.059

	x	y	z	Total
	1.366	1.026	0.000	1.708
CHELPG
AIM
ESP

<r²>	259.713
(<r²>)^1/2	16.116

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)