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	hartrees
Energy at 0K	-1515.642470
Energy at 298.15K	-1515.643452
HF Energy	-1515.642470
Nuclear repulsion energy	418.271740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	2898	7.53
2	A'	1870	1644	29.07
3	A'	1428	1256	28.40
4	A'	1071	942	19.97
5	A'	946	831	101.60
6	A'	633	557	56.07
7	A'	454	399	2.08
8	A'	301	265	10.60
9	A'	251	221	2.42
10	A'	173	152	1.03
11	A"	990	870	88.52
12	A"	835	734	67.07
13	A"	291	255	0.19
14	A"	216	190	3.41
15	A"	65	58	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.068	0.040	0.000
C2	0.968	-1.274	0.000
O3	0.494	-2.417	0.000
Cl4	-1.708	-0.393	0.000
Cl5	0.494	1.013	1.505
Cl6	0.494	1.013	-1.505
H7	2.056	-1.010	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5924	2.4938	1.8274	1.8421	1.8421	2.2484
C2	1.5924		1.2374	2.8166	2.7779	2.7779	1.1197
O3	2.4938	1.2374		2.9909	3.7453	3.7453	2.1020
Cl4	1.8274	2.8166	2.9909		3.0149	3.0149	3.8138
Cl5	1.8421	2.7779	3.7453	3.0149		3.0104	2.9655
Cl6	1.8421	2.7779	3.7453	3.0149	3.0104		2.9655
H7	2.2484	1.1197	2.1020	3.8138	2.9655	2.9655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.096	C1	C2	H7	110.785
C2	C1	Cl4	110.707	C2	C1	Cl5	107.737
C2	C1	Cl6	107.737	O3	C2	H7	126.119
Cl4	C1	Cl5	110.493	Cl4	C1	Cl6	110.493
Cl5	C1	Cl6	109.591

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/STO-3G

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	0.086
2	C	0.120
3	O	-0.111
4	Cl	-0.060
5	Cl	-0.073
6	Cl	-0.073
7	H	0.111

	x	y	z	Total
	1.584	-0.593	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.091	0.964	0.000
y	0.964	4.122	0.000
z	0.000	0.000	4.141

<r²>	274.136
(<r²>)^1/2	16.557

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)