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	hartrees
Energy at 0K	-1532.664840
Energy at 298.15K	-1532.666247
HF Energy	-1532.664840
Nuclear repulsion energy	428.152999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2963	2874	35.72
2	A'	1853	1797	161.41
3	A'	1366	1325	11.55
4	A'	1022	992	30.74
5	A'	830	805	103.14
6	A'	615	596	81.43
7	A'	432	419	5.06
8	A'	313	304	3.75
9	A'	265	257	1.02
10	A'	197	191	2.74
11	A"	1006	976	22.60
12	A"	697	677	154.53
13	A"	321	312	4.05
14	A"	243	236	0.79
15	A"	84	82	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.043	0.037	0.000
C2	0.929	-1.237	0.000
O3	0.496	-2.351	0.000
Cl4	-1.687	-0.354	0.000
Cl5	0.496	0.971	1.477
Cl6	0.496	0.971	-1.477
H7	2.014	-0.978	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5518	2.4307	1.7741	1.8057	1.8057	2.2166
C2	1.5518		1.1956	2.7618	2.6918	2.6918	1.1150
O3	2.4307	1.1956		2.9592	3.6360	3.6360	2.0470
Cl4	1.7741	2.7618	2.9592		2.9505	2.9505	3.7535
Cl5	1.8057	2.6918	3.6360	2.9505		2.9547	2.8783
Cl6	1.8057	2.6918	3.6360	2.9505	2.9547		2.8783
H7	2.2166	1.1150	2.0470	3.7535	2.8783	2.8783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.916	C1	C2	H7	111.388
C2	C1	Cl4	112.107	C2	C1	Cl5	106.347
C2	C1	Cl6	106.347	O3	C2	H7	124.696
Cl4	C1	Cl5	111.015	Cl4	C1	Cl6	111.015
Cl5	C1	Cl6	109.802

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/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	-0.299
2	C	0.297
3	O	-0.129
4	Cl	0.055
5	Cl	0.023
6	Cl	0.023
7	H	0.031

	x	y	z	Total
	1.055	0.866	0.000	1.365
CHELPG
AIM
ESP

	x	y	z
x	8.066	0.917	0.000
y	0.917	7.862	0.000
z	0.000	0.000	7.804

<r²>	264.738
(<r²>)^1/2	16.271

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)