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	hartrees
Energy at 0K	-1532.542778
Energy at 298.15K	-1532.544019
HF Energy	-1532.542778
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2923	2866	45.36
2	A'	1807	1771	151.03
3	A'	1368	1341	10.64
4	A'	980	961	36.68
5	A'	784	768	108.25
6	A'	595	583	100.39
7	A'	413	405	8.21
8	A'	311	305	4.25
9	A'	262	257	0.63
10	A'	193	190	2.80
11	A"	974	955	21.98
12	A"	637	624	182.09
13	A"	314	308	6.01
14	A"	241	236	0.40
15	A"	76	74	5.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	0.039	0.000
C2	0.930	-1.241	0.000
O3	0.500	-2.365	0.000
Cl4	-1.694	-0.345	0.000
Cl5	0.500	0.970	1.484
Cl6	0.500	0.970	-1.484
H7	2.010	-0.978	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5613	2.4487	1.7717	1.8126	1.8126	2.2214
C2	1.5613		1.2039	2.7722	2.6973	2.6973	1.1118
O3	2.4487	1.2039		2.9819	3.6505	3.6505	2.0505
Cl4	1.7717	2.7722	2.9819		2.9574	2.9574	3.7578
Cl5	1.8126	2.6973	3.6505	2.9574		2.9688	2.8776
Cl6	1.8126	2.6973	3.6505	2.9574	2.9688		2.8776
H7	2.2214	1.1118	2.0505	3.7578	2.8776	2.8776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.538	C1	C2	H7	111.069
C2	C1	Cl4	111.672	C2	C1	Cl5	105.888
C2	C1	Cl6	105.888	O3	C2	H7	124.394
Cl4	C1	Cl5	111.336	Cl4	C1	Cl6	111.336
Cl5	C1	Cl6	110.458

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-31G*

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	-0.356
2	C	0.276
3	O	-0.302
4	Cl	0.098
5	Cl	0.056
6	Cl	0.056
7	H	0.173

	x	y	z	Total
	1.088	0.775	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	8.302	0.861	0.000
y	0.861	8.329	0.000
z	0.000	0.000	8.104

<r²>	266.312
(<r²>)^1/2	16.319

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)