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	hartrees
Energy at 0K	-1531.994070
Energy at 298.15K	-1531.995343
HF Energy	-1531.994070
Nuclear repulsion energy	429.418106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2873	2853	36.66
2	A'	1780	1768	157.28
3	A'	1329	1320	7.55
4	A'	985	978	37.09
5	A'	793	788	93.16
6	A'	602	598	76.83
7	A'	423	420	5.37
8	A'	302	300	3.56
9	A'	254	253	0.82
10	A'	185	184	2.94
11	A"	960	953	21.57
12	A"	663	659	144.56
13	A"	307	305	4.76
14	A"	236	235	0.69
15	A"	80	79	4.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	0.040	0.000
C2	0.924	-1.230	0.000
O3	0.499	-2.352	0.000
Cl4	-1.687	-0.338	0.000
Cl5	0.499	0.961	1.473
Cl6	0.499	0.961	-1.473
H7	2.006	-0.964	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5510	2.4369	1.7608	1.7989	1.7989	2.2138
C2	1.5510		1.2006	2.7591	2.6738	2.6738	1.1140
O3	2.4369	1.2006		2.9722	3.6259	3.6259	2.0492
Cl4	1.7608	2.7591	2.9722		2.9386	2.9386	3.7456
Cl5	1.7989	2.6738	3.6259	2.9386		2.9466	2.8543
Cl6	1.7989	2.6738	3.6259	2.9386	2.9466		2.8543
H7	2.2138	1.1140	2.0492	3.7456	2.8543	2.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.169	C1	C2	H7	111.282
C2	C1	Cl4	112.689	C2	C1	Cl5	105.674
C2	C1	Cl6	105.674	O3	C2	H7	124.549
Cl4	C1	Cl5	111.276	Cl4	C1	Cl6	111.276
Cl5	C1	Cl6	109.965

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/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	-0.000
2	C	0.145
3	O	-0.158
4	Cl	-0.005
5	Cl	-0.032
6	Cl	-0.032
7	H	0.083

	x	y	z	Total
	0.940	1.048	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	9.559	0.769	0.000
y	0.769	9.633	0.000
z	0.000	0.000	9.347

<r²>	263.534
(<r²>)^1/2	16.234

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)