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	hartrees
Energy at 0K	-1525.118148
Energy at 298.15K	-1525.119536
HF Energy	-1525.118148
Nuclear repulsion energy	422.237066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	2914	19.91
2	A'	1784	1703	86.00
3	A'	1422	1357	8.76
4	A'	1025	979	27.22
5	A'	839	801	108.27
6	A'	619	591	80.65
7	A'	422	403	4.53
8	A'	304	290	4.41
9	A'	254	242	2.99
10	A'	200	191	2.42
11	A"	1057	1009	35.79
12	A"	705	673	150.89
13	A"	328	313	2.84
14	A"	232	221	1.40
15	A"	90	86	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.053	0.022	0.000
C2	0.933	-1.226	0.000
O3	0.503	-2.361	0.000
Cl4	-1.708	-0.396	0.000
Cl5	0.503	0.994	1.504
Cl6	0.503	0.994	-1.504
H7	1.996	-0.951	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5273	2.4258	1.8109	1.8463	1.8463	2.1734
C2	1.5273		1.2139	2.7687	2.7159	2.7159	1.0983
O3	2.4258	1.2139		2.9583	3.6771	3.6771	2.0538
Cl4	1.8109	2.7687	2.9583		3.0144	3.0144	3.7461
Cl5	1.8463	2.7159	3.6771	3.0144		3.0082	2.8770
Cl6	1.8463	2.7159	3.6771	3.0144	3.0082		2.8770
H7	2.1734	1.0983	2.0538	3.7461	2.8770	2.8770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.089	C1	C2	H7	110.684
C2	C1	Cl4	111.796	C2	C1	Cl5	106.853
C2	C1	Cl6	106.853	O3	C2	H7	125.227
Cl4	C1	Cl5	111.021	Cl4	C1	Cl6	111.021
Cl5	C1	Cl6	109.109

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G

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	-0.807
2	C	0.353
3	O	-0.358
4	Cl	0.218
5	Cl	0.167
6	Cl	0.167
7	H	0.259

	x	y	z	Total
	1.444	0.447	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	7.231	1.290	0.000
y	1.290	6.978	0.000
z	0.000	0.000	7.267

<r²>	272.297
(<r²>)^1/2	16.501

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)