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	hartrees
Energy at 0K	-1532.489241
Energy at 298.15K	-1532.490725
HF Energy	-1532.489241
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	2878	31.14
2	A'	1906	1808	150.25
3	A'	1415	1342	11.75
4	A'	1052	998	34.38
5	A'	880	835	103.68
6	A'	640	607	73.81
7	A'	453	429	3.40
8	A'	326	309	4.75
9	A'	277	263	1.41
10	A'	204	194	3.11
11	A"	1025	972	32.01
12	A"	761	722	140.65
13	A"	329	312	2.78
14	A"	251	238	1.76
15	A"	68	65	7.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.043	0.047	0.000
C2	0.926	-1.231	0.000
O3	0.490	-2.341	0.000
Cl4	-1.671	-0.357	0.000
Cl5	0.490	0.967	1.465
Cl6	0.490	0.967	-1.465
H7	2.005	-0.986	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5540	2.4295	1.7605	1.7867	1.7867	2.2174
C2	1.5540		1.1921	2.7403	2.6777	2.6777	1.1065
O3	2.4295	1.1921		2.9335	3.6180	3.6180	2.0327
Cl4	1.7605	2.7403	2.9335		2.9273	2.9273	3.7292
Cl5	1.7867	2.6777	3.6180	2.9273		2.9293	2.8729
Cl6	1.7867	2.6777	3.6180	2.9273	2.9293		2.8729
H7	2.2174	1.1065	2.0327	3.7292	2.8729	2.8729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.898	C1	C2	H7	111.803
C2	C1	Cl4	111.379	C2	C1	Cl5	106.342
C2	C1	Cl6	106.342	O3	C2	H7	124.299
Cl4	C1	Cl5	111.220	Cl4	C1	Cl6	111.220
Cl5	C1	Cl6	110.119

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/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	-0.385
2	C	0.286
3	O	-0.324
4	Cl	0.099
5	Cl	0.064
6	Cl	0.064
7	H	0.195

	x	y	z	Total
	1.263	0.861	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	7.796	0.900	0.000
y	0.900	7.692	0.000
z	0.000	0.000	7.546

<r²>	261.460
(<r²>)^1/2	16.170

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)