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	hartrees
Energy at 0K	-1532.718409
Energy at 298.15K	-1532.719661
HF Energy	-1532.718409
Nuclear repulsion energy	428.492247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2894	2850	34.94
2	A'	1779	1752	171.48
3	A'	1350	1329	8.06
4	A'	972	957	37.55
5	A'	775	763	85.66
6	A'	591	582	86.97
7	A'	413	407	6.62
8	A'	306	302	3.06
9	A'	257	253	0.65
10	A'	189	186	2.88
11	A"	970	955	20.72
12	A"	629	619	147.08
13	A"	311	306	6.75
14	A"	239	235	0.41
15	A"	77	76	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	0.036	0.000
C2	0.924	-1.238	0.000
O3	0.501	-2.358	0.000
Cl4	-1.692	-0.330	0.000
Cl5	0.501	0.961	1.478
Cl6	0.501	0.961	-1.478
H7	2.001	-0.974	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5548	2.4388	1.7638	1.8049	1.8049	2.2120
C2	1.5548		1.1970	2.7698	2.6830	2.6830	1.1085
O3	2.4388	1.1970		2.9869	3.6326	3.6326	2.0407
Cl4	1.7638	2.7698	2.9869		2.9427	2.9427	3.7491
Cl5	1.8049	2.6830	3.6326	2.9427		2.9555	2.8598
Cl6	1.8049	2.6830	3.6326	2.9427	2.9555		2.8598
H7	2.2120	1.1085	2.0407	3.7491	2.8598	2.8598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.304	C1	C2	H7	111.201
C2	C1	Cl4	113.002	C2	C1	Cl5	105.745
C2	C1	Cl6	105.745	O3	C2	H7	124.495
Cl4	C1	Cl5	111.085	Cl4	C1	Cl6	111.085
Cl5	C1	Cl6	109.914

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B97D3/aug-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	0.671
2	C	0.242
3	O	-0.522
4	Cl	-0.229
5	Cl	-0.270
6	Cl	-0.270
7	H	0.376

	x	y	z	Total
	0.973	1.080	0.000	1.454
CHELPG
AIM
ESP

	x	y	z
x	10.988	0.682	0.000
y	0.682	11.260	0.000
z	0.000	0.000	10.872

<r²>	264.729
(<r²>)^1/2	16.271

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)