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	hartrees
Energy at 0K	-1514.810100
Energy at 298.15K	-1514.810836
HF Energy	-1514.810100
Nuclear repulsion energy	413.175242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2870	10.53
2	A'	1780	1626	28.67
3	A'	1368	1250	23.32
4	A'	992	906	30.79
5	A'	871	796	105.40
6	A'	598	547	62.42
7	A'	423	387	4.66
8	A'	285	260	10.30
9	A'	236	216	1.76
10	A'	159	145	1.02
11	A"	922	842	81.39
12	A"	770	703	87.89
13	A"	270	247	0.55
14	A"	202	184	3.09
15	A"	60	55	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.064	0.041	0.000
C2	0.977	-1.290	0.000
O3	0.502	-2.448	0.000
Cl4	-1.731	-0.393	0.000
Cl5	0.502	1.022	1.525
Cl6	0.502	1.022	-1.525
H7	2.073	-1.009	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.6140	2.5276	1.8468	1.8654	1.8654	2.2668
C2	1.6140		1.2517	2.8526	2.8100	2.8100	1.1315
O3	2.5276	1.2517		3.0351	3.7905	3.7905	2.1303
Cl4	1.8468	2.8526	3.0351		3.0520	3.0520	3.8536
Cl5	1.8654	2.8100	3.7905	3.0520		3.0502	2.9863
Cl6	1.8654	2.8100	3.7905	3.0520	3.0502		2.9863
H7	2.2668	1.1315	2.1303	3.8536	2.9863	2.9863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.276	C1	C2	H7	110.067
C2	C1	Cl4	110.845	C2	C1	Cl5	107.505
C2	C1	Cl6	107.505	O3	C2	H7	126.656
Cl4	C1	Cl5	110.600	Cl4	C1	Cl6	110.600
Cl5	C1	Cl6	109.684

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/STO-3G

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	0.079
2	C	0.104
3	O	-0.089
4	Cl	-0.059
5	Cl	-0.073
6	Cl	-0.073
7	H	0.110

	x	y	z	Total
	1.542	-0.737	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	4.456	0.879	0.000
y	0.879	4.659	0.000
z	0.000	0.000	4.510

<r²>	279.933
(<r²>)^1/2	16.731

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)