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	hartrees
Energy at 0K	-1515.736281
Energy at 298.15K	-1515.737249
HF Energy	-1515.736281
Nuclear repulsion energy	418.899757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2904	7.19
2	A'	1874	1654	28.92
3	A'	1420	1254	28.61
4	A'	1066	941	20.28
5	A'	943	832	101.13
6	A'	630	556	56.04
7	A'	452	399	2.21
8	A'	299	264	10.64
9	A'	250	221	2.40
10	A'	174	154	1.11
11	A"	986	870	86.54
12	A"	831	734	69.46
13	A"	287	253	0.15
14	A"	212	187	3.44
15	A"	69	61	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.068	0.041	0.000
C2	0.968	-1.270	0.000
O3	0.493	-2.412	0.000
Cl4	-1.704	-0.397	0.000
Cl5	0.493	1.012	1.503
Cl6	0.493	1.012	-1.503
H7	2.056	-1.007	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5905	2.4893	1.8245	1.8394	1.8394	2.2473
C2	1.5905		1.2365	2.8104	2.7739	2.7739	1.1193
O3	2.4893	1.2365		2.9803	3.7394	3.7394	2.1016
Cl4	1.8245	2.8104	2.9803		3.0115	3.0115	3.8083
Cl5	1.8394	2.7739	3.7394	3.0115		3.0062	2.9628
Cl6	1.8394	2.7739	3.7394	3.0115	3.0062		2.9628
H7	2.2473	1.1193	2.1016	3.8083	2.9628	2.9628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.932	C1	C2	H7	110.860
C2	C1	Cl4	110.579	C2	C1	Cl5	107.726
C2	C1	Cl6	107.726	O3	C2	H7	126.208
Cl4	C1	Cl5	110.559	Cl4	C1	Cl6	110.559
Cl5	C1	Cl6	109.605

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/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	0.087
2	C	0.124
3	O	-0.113
4	Cl	-0.060
5	Cl	-0.074
6	Cl	-0.074
7	H	0.111

	x	y	z	Total
	1.590	-0.604	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	4.093	0.969	0.000
y	0.969	4.116	0.000
z	0.000	0.000	4.138

<r²>	273.387
(<r²>)^1/2	16.534

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)