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	hartrees
Energy at 0K	-1532.660227
Energy at 298.15K	-1532.661709
HF Energy	-1532.660227
Nuclear repulsion energy	432.821979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2987	2856	29.39
2	A'	1887	1804	169.44
3	A'	1398	1337	10.36
4	A'	1044	998	35.97
5	A'	870	831	87.50
6	A'	637	609	67.96
7	A'	450	430	3.14
8	A'	320	305	3.73
9	A'	271	259	1.26
10	A'	200	191	3.05
11	A"	1018	973	28.42
12	A"	751	718	121.34
13	A"	324	310	3.40
14	A"	248	237	1.56
15	A"	68	65	6.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	0.042	0.000
C2	0.922	-1.231	0.000
O3	0.491	-2.335	0.000
Cl4	-1.670	-0.344	0.000
Cl5	0.491	0.960	1.458
Cl6	0.491	0.960	-1.458
H7	1.998	-0.985	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5477	2.4185	1.7550	1.7805	1.7805	2.2090
C2	1.5477		1.1849	2.7401	2.6669	2.6669	1.1032
O3	2.4185	1.1849		2.9384	3.6028	3.6028	2.0227
Cl4	1.7550	2.7401	2.9384		2.9149	2.9149	3.7236
Cl5	1.7805	2.6669	3.6028	2.9149		2.9157	2.8599
Cl6	1.7805	2.6669	3.6028	2.9149	2.9157		2.8599
H7	2.2090	1.1032	2.0227	3.7236	2.8599	2.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.982	C1	C2	H7	111.789
C2	C1	Cl4	111.979	C2	C1	Cl5	106.298
C2	C1	Cl6	106.298	O3	C2	H7	124.229
Cl4	C1	Cl5	111.067	Cl4	C1	Cl6	111.067
Cl5	C1	Cl6	109.920

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/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	-0.005
2	C	0.156
3	O	-0.189
4	Cl	-0.005
5	Cl	-0.033
6	Cl	-0.033
7	H	0.109

	x	y	z	Total
	1.132	1.069	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	8.986	0.811	0.000
y	0.811	8.976	0.000
z	0.000	0.000	8.795

<r²>	259.947
(<r²>)^1/2	16.123

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)