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	hartrees
Energy at 0K	-1532.578042
Energy at 298.15K	-1532.579223
HF Energy	-1532.578042
Nuclear repulsion energy	422.751451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2859	2863	44.60
2	A'	1764	1767	151.33
3	A'	1322	1324	9.82
4	A'	961	963	33.38
5	A'	770	772	99.56
6	A'	579	580	95.11
7	A'	402	403	7.74
8	A'	298	299	3.59
9	A'	251	251	0.56
10	A'	186	186	2.45
11	A"	958	960	19.92
12	A"	626	627	167.82
13	A"	306	306	5.39
14	A"	231	232	0.25
15	A"	80	80	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.032	0.000
C2	0.938	-1.250	0.000
O3	0.505	-2.378	0.000
Cl4	-1.711	-0.354	0.000
Cl5	0.505	0.980	1.499
Cl6	0.505	0.980	-1.499
H7	2.028	-0.982	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5648	2.4545	1.7942	1.8336	1.8336	2.2310
C2	1.5648		1.2081	2.7963	2.7226	2.7226	1.1235
O3	2.4545	1.2081		3.0013	3.6782	3.6782	2.0670
Cl4	1.7942	2.7963	3.0013		2.9896	2.9896	3.7919
Cl5	1.8336	2.7226	3.6782	2.9896		2.9985	2.9017
Cl6	1.8336	2.7226	3.6782	2.9896	2.9985		2.9017
H7	2.2310	1.1235	2.0670	3.7919	2.9017	2.9017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.043	C1	C2	H7	111.116
C2	C1	Cl4	112.532	C2	C1	Cl5	106.206
C2	C1	Cl6	106.206	O3	C2	H7	124.840
Cl4	C1	Cl5	110.988	Cl4	C1	Cl6	110.988
Cl5	C1	Cl6	109.700

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: BLYP/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	-0.274
2	C	0.272
3	O	-0.103
4	Cl	0.052
5	Cl	0.018
6	Cl	0.018
7	H	0.015

	x	y	z	Total
	0.946	0.757	0.000	1.212
CHELPG
AIM
ESP

	x	y	z
x	8.516	0.889	0.000
y	0.889	8.372	0.000
z	0.000	0.000	8.226

<r²>	270.643
(<r²>)^1/2	16.451

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)