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	hartrees
Energy at 0K	-1532.635935
Energy at 298.15K	-1532.637117
HF Energy	-1532.635935
Nuclear repulsion energy	423.484734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2881	2874	45.41
2	A'	1767	1762	165.30
3	A'	1353	1350	11.33
4	A'	944	942	45.67
5	A'	763	762	97.80
6	A'	575	574	108.55
7	A'	400	399	9.22
8	A'	301	300	3.53
9	A'	257	256	0.28
10	A'	189	189	2.73
11	A"	967	964	23.85
12	A"	613	611	182.69
13	A"	308	308	8.42
14	A"	236	235	0.15
15	A"	82	82	5.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.033	0.000
C2	0.934	-1.253	0.000
O3	0.505	-2.375	0.000
Cl4	-1.709	-0.349	0.000
Cl5	0.505	0.978	1.497
Cl6	0.505	0.978	-1.497
H7	2.017	-0.998	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5675	2.4528	1.7885	1.8307	1.8307	2.2310
C2	1.5675		1.2015	2.7938	2.7212	2.7212	1.1126
O3	2.4528	1.2015		3.0010	3.6724	3.6724	2.0459
Cl4	1.7885	2.7938	3.0010		2.9835	2.9835	3.7822
Cl5	1.8307	2.7212	3.6724	2.9835		2.9936	2.9039
Cl6	1.8307	2.7212	3.6724	2.9835	2.9936		2.9039
H7	2.2310	1.1126	2.0459	3.7822	2.9039	2.9039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.175	C1	C2	H7	111.579
C2	C1	Cl4	112.540	C2	C1	Cl5	106.151
C2	C1	Cl6	106.151	O3	C2	H7	124.246
Cl4	C1	Cl5	111.039	Cl4	C1	Cl6	111.039
Cl5	C1	Cl6	109.689

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: BLYP/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	-0.399
2	C	0.167
3	O	-0.185
4	Cl	0.094
5	Cl	0.058
6	Cl	0.058
7	H	0.207

	x	y	z	Total
	1.106	0.691	0.000	1.304
CHELPG
AIM
ESP

	x	y	z
x	8.928	1.003	0.000
y	1.003	8.767	0.000
z	0.000	0.000	8.809

<r²>	271.010
(<r²>)^1/2	16.462

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)