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	hartrees
Energy at 0K	-1532.712690
Energy at 298.15K	-1532.714110
HF Energy	-1532.712690
Nuclear repulsion energy	429.054114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2981	2881	38.35
2	A'	1853	1791	173.67
3	A'	1400	1352	12.99
4	A'	1010	976	41.51
5	A'	826	798	102.51
6	A'	616	595	88.84
7	A'	431	416	5.94
8	A'	316	306	3.55
9	A'	271	262	0.62
10	A'	200	194	3.02
11	A"	1015	981	25.79
12	A"	689	665	164.66
13	A"	325	314	5.89
14	A"	249	240	0.67
15	A"	87	84	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	0.037	0.000
C2	0.925	-1.238	0.000
O3	0.497	-2.348	0.000
Cl4	-1.685	-0.348	0.000
Cl5	0.497	0.968	1.474
Cl6	0.497	0.968	-1.474
H7	2.002	-0.991	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5526	2.4287	1.7676	1.8022	1.8022	2.2151
C2	1.5526		1.1898	2.7578	2.6876	2.6876	1.1047
O3	2.4287	1.1898		2.9596	3.6288	3.6288	2.0266
Cl4	1.7676	2.7578	2.9596		2.9437	2.9437	3.7426
Cl5	1.8022	2.6876	3.6288	2.9437		2.9489	2.8769
Cl6	1.8022	2.6876	3.6288	2.9437	2.9489		2.8769
H7	2.2151	1.1047	2.0266	3.7426	2.8769	2.8769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.130	C1	C2	H7	111.834
C2	C1	Cl4	112.158	C2	C1	Cl5	106.238
C2	C1	Cl6	106.238	O3	C2	H7	124.036
Cl4	C1	Cl5	111.094	Cl4	C1	Cl6	111.094
Cl5	C1	Cl6	109.794

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-311G*

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	-0.414
2	C	0.188
3	O	-0.214
4	Cl	0.095
5	Cl	0.062
6	Cl	0.062
7	H	0.220

	x	y	z	Total
	1.179	0.827	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	8.390	1.003	0.000
y	1.003	8.181	0.000
z	0.000	0.000	8.262

<r²>	264.798
(<r²>)^1/2	16.273

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)