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	hartrees
Energy at 0K	-72.521487
Energy at 298.15K	-72.522729
HF Energy	-72.521487
Nuclear repulsion energy	113.159307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	2944	21.03
2	A'	1686	1643	132.67
3	A'	1388	1353	10.43
4	A'	1020	994	21.21
5	A'	797	777	107.53
6	A'	582	567	89.36
7	A'	403	393	5.98
8	A'	296	288	5.17
9	A'	253	246	1.69
10	A'	188	183	2.93
11	A"	999	973	36.98
12	A"	650	633	157.04
13	A"	308	300	3.76
14	A"	227	221	1.52
15	A"	79	77	9.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	0.018	0.000
C2	0.954	-1.251	0.000
O3	0.515	-2.406	0.000
Cl4	-1.746	-0.379	0.000
Cl5	0.515	1.003	1.532
Cl6	0.515	1.003	-1.532
H7	2.029	-1.007	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5577	2.4677	1.8404	1.8791	1.8791	2.2281
C2	1.5577		1.2354	2.8378	2.7599	2.7599	1.1023
O3	2.4677	1.2354		3.0366	3.7365	3.7365	2.0614
Cl4	1.8404	2.8378	3.0366		3.0607	3.0607	3.8273
Cl5	1.8791	2.7599	3.7365	3.0607		3.0635	2.9455
Cl6	1.8791	2.7599	3.7365	3.0607	3.0635		2.9455
H7	2.2281	1.1023	2.0614	3.8273	2.9455	2.9455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.726	C1	C2	H7	112.658
C2	C1	Cl4	112.993	C2	C1	Cl5	106.468
C2	C1	Cl6	106.468	O3	C2	H7	123.616
Cl4	C1	Cl5	110.748	Cl4	C1	Cl6	110.748
Cl5	C1	Cl6	109.208

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

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	-0.700
2	C	0.095
3	O	-0.074
4	Cl	0.204
5	Cl	0.155
6	Cl	0.155
7	H	0.164

	x	y	z	Total
	1.372	0.992	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	8.478	1.280	0.000
y	1.280	8.480	0.000
z	0.000	0.000	8.556

<r²>	158.370
(<r²>)^1/2	12.585

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)