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	hartrees
Energy at 0K	-1532.619357
Energy at 298.15K	-1532.620855
HF Energy	-1532.619357
Nuclear repulsion energy	431.081597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2865	26.94
2	A'	1890	1805	173.87
3	A'	1411	1348	10.87
4	A'	1044	997	35.88
5	A'	872	833	93.95
6	A'	636	607	74.62
7	A'	449	429	3.53
8	A'	321	307	4.20
9	A'	274	262	1.24
10	A'	202	193	2.93
11	A"	1023	977	33.29
12	A"	751	717	134.63
13	A"	326	312	3.25
14	A"	249	238	1.64
15	A"	71	68	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	0.044	0.000
C2	0.922	-1.231	0.000
O3	0.495	-2.337	0.000
Cl4	-1.680	-0.348	0.000
Cl5	0.495	0.962	1.467
Cl6	0.495	0.962	-1.467
H7	1.999	-0.985	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5507	2.4239	1.7638	1.7894	1.7894	2.2129
C2	1.5507		1.1854	2.7480	2.6730	2.6730	1.1039
O3	2.4239	1.1854		2.9470	3.6103	3.6103	2.0216
Cl4	1.7638	2.7480	2.9470		2.9323	2.9323	3.7333
Cl5	1.7894	2.6730	3.6103	2.9323		2.9337	2.8646
Cl6	1.7894	2.6730	3.6103	2.9323	2.9337		2.8646
H7	2.2129	1.1039	2.0216	3.7333	2.8646	2.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.172	C1	C2	H7	111.835
C2	C1	Cl4	111.850	C2	C1	Cl5	106.088
C2	C1	Cl6	106.088	O3	C2	H7	123.993
Cl4	C1	Cl5	111.228	Cl4	C1	Cl6	111.228
Cl5	C1	Cl6	110.119

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/TZVP

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	-0.034
2	C	0.080
3	O	-0.224
4	Cl	0.032
5	Cl	0.005
6	Cl	0.005
7	H	0.135

	x	y	z	Total
	1.183	1.052	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	8.467	0.935	0.000
y	0.935	8.548	0.000
z	0.000	0.000	8.396

<r²>	262.055
(<r²>)^1/2	16.188

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)