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	hartrees
Energy at 0K	-1529.430555
Energy at 298.15K	-1529.432189
HF Energy	-1529.430555
Nuclear repulsion energy	423.364855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	2978	13.36
2	A'	1912	1722	169.72
3	A'	1529	1376	18.92
4	A'	1157	1042	11.74
5	A'	909	818	96.49
6	A'	648	583	78.22
7	A'	448	404	2.43
8	A'	328	296	5.24
9	A'	281	253	3.52
10	A'	214	193	3.25
11	A"	1138	1025	38.83
12	A"	763	687	125.05
13	A"	349	315	2.80
14	A"	256	231	3.12
15	A"	95	85	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.056	0.012	0.000
C2	0.934	-1.238	0.000
O3	0.505	-2.363	0.000
Cl4	-1.714	-0.363	0.000
Cl5	0.505	0.983	1.496
Cl6	0.505	0.983	-1.496
H7	1.992	-1.011	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5273	2.4173	1.8096	1.8395	1.8395	2.1900
C2	1.5273		1.2042	2.7886	2.7123	2.7123	1.0825
O3	2.4173	1.2042		2.9874	3.6658	3.6658	2.0098
Cl4	1.8096	2.7886	2.9874		2.9961	2.9961	3.7626
Cl5	1.8395	2.7123	3.6658	2.9961		2.9929	2.9034
Cl6	1.8395	2.7123	3.6658	2.9961	2.9929		2.9034
H7	2.1900	1.0825	2.0098	3.7626	2.9034	2.9034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.073	C1	C2	H7	112.992
C2	C1	Cl4	113.102	C2	C1	Cl5	106.972
C2	C1	Cl6	106.972	O3	C2	H7	122.935
Cl4	C1	Cl5	110.374	Cl4	C1	Cl6	110.374
Cl5	C1	Cl6	108.877

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/SDD

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	-0.471
2	C	0.275
3	O	-0.260
4	Cl	0.101
5	Cl	0.066
6	Cl	0.066
7	H	0.223

	x	y	z	Total
	1.734	1.188	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	6.769	1.412	0.000
y	1.412	6.791	0.000
z	0.000	0.000	7.050

<r²>	272.027
(<r²>)^1/2	16.493

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)