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	hartrees
Energy at 0K	-1531.717729
Energy at 298.15K	-1531.718888
HF Energy	-1531.717729
Nuclear repulsion energy	417.010582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2972	2931	25.09
2	A'	1686	1663	108.60
3	A'	1363	1344	8.64
4	A'	1002	989	22.20
5	A'	778	767	115.29
6	A'	579	571	102.86
7	A'	400	395	8.45
8	A'	296	292	4.71
9	A'	250	247	1.70
10	A'	187	184	2.64
11	A"	977	964	30.88
12	A"	620	612	179.36
13	A"	308	304	3.91
14	A"	225	222	0.86
15	A"	78	77	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	0.015	0.000
C2	0.944	-1.238	0.000
O3	0.512	-2.392	0.000
Cl4	-1.734	-0.381	0.000
Cl5	0.512	0.998	1.527
Cl6	0.512	0.998	-1.527
H7	2.023	-0.981	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5387	2.4511	1.8284	1.8735	1.8735	2.2094
C2	1.5387		1.2325	2.8118	2.7416	2.7416	1.1092
O3	2.4511	1.2325		3.0150	3.7180	3.7180	2.0675
Cl4	1.8284	2.8118	3.0150		3.0460	3.0460	3.8047
Cl5	1.8735	2.7416	3.7180	3.0460		3.0540	2.9206
Cl6	1.8735	2.7416	3.7180	3.0460	3.0540		2.9206
H7	2.2094	1.1092	2.0675	3.8047	2.9206	2.9206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.007	C1	C2	H7	112.086
C2	C1	Cl4	112.967	C2	C1	Cl5	106.509
C2	C1	Cl6	106.509	O3	C2	H7	123.907
Cl4	C1	Cl5	110.733	Cl4	C1	Cl6	110.733
Cl5	C1	Cl6	109.183

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/6-31G

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	-0.667
2	C	0.286
3	O	-0.277
4	Cl	0.192
5	Cl	0.135
6	Cl	0.135
7	H	0.196

	x	y	z	Total
	1.285	0.669	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	8.094	1.181	0.000
y	1.181	8.227	0.000
z	0.000	0.000	8.117

<r²>	278.008
(<r²>)^1/2	16.674

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)