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	hartrees
Energy at 0K	-1524.360879
Energy at 298.15K	-1524.362048
HF Energy	-1524.360879
Nuclear repulsion energy	417.341736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2921	2894	28.13
2	A'	1694	1678	82.12
3	A'	1363	1351	7.27
4	A'	970	961	28.19
5	A'	784	777	120.45
6	A'	586	580	95.75
7	A'	396	392	7.89
8	A'	288	285	4.02
9	A'	239	237	2.15
10	A'	187	186	2.16
11	A"	999	990	32.89
12	A"	647	641	177.43
13	A"	311	309	3.59
14	A"	219	217	0.69
15	A"	85	85	5.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.049	0.022	0.000
C2	0.940	-1.235	0.000
O3	0.511	-2.386	0.000
Cl4	-1.730	-0.399	0.000
Cl5	0.511	1.003	1.525
Cl6	0.511	1.003	-1.525
H7	2.012	-0.942	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5411	2.4516	1.8283	1.8713	1.8713	2.1870
C2	1.5411		1.2278	2.7981	2.7421	2.7421	1.1112
O3	2.4516	1.2278		2.9950	3.7159	3.7159	2.0823
Cl4	1.8283	2.7981	2.9950		3.0521	3.0521	3.7813
Cl5	1.8713	2.7421	3.7159	3.0521		3.0502	2.8915
Cl6	1.8713	2.7421	3.7159	3.0521	3.0502		2.8915
H7	2.1870	1.1112	2.0823	3.7813	2.8915	2.8915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.225	C1	C2	H7	110.032
C2	C1	Cl4	112.011	C2	C1	Cl5	106.546
C2	C1	Cl6	106.546	O3	C2	H7	125.744
Cl4	C1	Cl5	111.170	Cl4	C1	Cl6	111.170
Cl5	C1	Cl6	109.175

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/3-21G

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	-0.749
2	C	0.319
3	O	-0.318
4	Cl	0.205
5	Cl	0.152
6	Cl	0.152
7	H	0.240

	x	y	z	Total
	1.306	0.277	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	7.762	1.223	0.000
y	1.223	7.610	0.000
z	0.000	0.000	7.771

<r²>	277.751
(<r²>)^1/2	16.666

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)