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	hartrees
Energy at 0K	-1532.700810
Energy at 298.15K	-1532.702089
HF Energy	-1532.700810
Nuclear repulsion energy	429.686679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2885	2847	35.36
2	A'	1789	1766	174.58
3	A'	1349	1332	7.81
4	A'	973	960	39.24
5	A'	780	770	84.49
6	A'	597	590	83.22
7	A'	418	412	6.31
8	A'	310	306	3.04
9	A'	260	256	0.64
10	A'	190	187	3.01
11	A"	970	957	20.10
12	A"	636	627	144.82
13	A"	314	310	6.44
14	A"	242	239	0.44
15	A"	78	77	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.039	0.000
C2	0.923	-1.238	0.000
O3	0.499	-2.355	0.000
Cl4	-1.687	-0.328	0.000
Cl5	0.499	0.959	1.472
Cl6	0.499	0.959	-1.472
H7	2.000	-0.975	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5567	2.4391	1.7567	1.7978	1.7978	2.2142
C2	1.5567		1.1952	2.7630	2.6779	2.6779	1.1094
O3	2.4391	1.1952		2.9806	3.6263	3.6263	2.0398
Cl4	1.7567	2.7630	2.9806		2.9325	2.9325	3.7429
Cl5	1.7978	2.6779	3.6263	2.9325		2.9440	2.8563
Cl6	1.7978	2.6779	3.6263	2.9325	2.9440		2.8563
H7	2.2142	1.1094	2.0398	3.7429	2.8563	2.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.553	C1	C2	H7	111.171
C2	C1	Cl4	112.304	C2	C1	Cl5	105.884
C2	C1	Cl6	105.884	O3	C2	H7	124.275
Cl4	C1	Cl5	111.168	Cl4	C1	Cl6	111.168
Cl5	C1	Cl6	110.184

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.541
2	C	0.722
3	O	-0.531
4	Cl	-0.270
5	Cl	-0.303
6	Cl	-0.303
7	H	0.145

	x	y	z	Total
	0.975	1.098	0.000	1.468
CHELPG
AIM
ESP

	x	y	z
x	10.844	0.685	0.000
y	0.685	11.126	0.000
z	0.000	0.000	10.732

<r²>	263.504
(<r²>)^1/2	16.233

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)