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	hartrees
Energy at 0K	-1532.760760
Energy at 298.15K	-1532.762160
HF Energy	-1532.760760
Nuclear repulsion energy	430.211004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2965	2866	31.00
2	A'	1840	1779	166.03
3	A'	1386	1340	9.82
4	A'	1016	982	35.80
5	A'	822	795	87.94
6	A'	615	595	77.45
7	A'	432	417	4.53
8	A'	312	302	3.42
9	A'	264	255	1.05
10	A'	195	188	2.95
11	A"	1011	977	21.72
12	A"	688	665	137.72
13	A"	321	310	4.88
14	A"	243	235	0.97
15	A"	83	80	5.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.036	0.000
C2	0.924	-1.232	0.000
O3	0.496	-2.343	0.000
Cl4	-1.683	-0.341	0.000
Cl5	0.496	0.962	1.471
Cl6	0.496	0.962	-1.471
H7	1.997	-0.980	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5463	2.4227	1.7631	1.7970	1.7970	2.2059
C2	1.5463		1.1902	2.7551	2.6758	2.6758	1.1028
O3	2.4227	1.1902		2.9598	3.6175	3.6175	2.0275
Cl4	1.7631	2.7551	2.9598		2.9344	2.9344	3.7355
Cl5	1.7970	2.6758	3.6175	2.9344		2.9411	2.8611
Cl6	1.7970	2.6758	3.6175	2.9344	2.9411		2.8611
H7	2.2059	1.1028	2.0275	3.7355	2.8611	2.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.071	C1	C2	H7	111.664
C2	C1	Cl4	112.554	C2	C1	Cl5	106.085
C2	C1	Cl6	106.085	O3	C2	H7	124.265
Cl4	C1	Cl5	111.022	Cl4	C1	Cl6	111.022
Cl5	C1	Cl6	109.841

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/cc-pVTZ

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	0.043
2	C	0.164
3	O	-0.189
4	Cl	-0.017
5	Cl	-0.048
6	Cl	-0.048
7	H	0.097

	x	y	z	Total
	1.055	1.091	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	9.209	0.814	0.000
y	0.814	9.209	0.000
z	0.000	0.000	9.052

<r²>	262.934
(<r²>)^1/2	16.215

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)