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	hartrees
Energy at 0K	-1532.742939
Energy at 298.15K	-1532.744427
HF Energy	-1532.742939
Nuclear repulsion energy	433.905830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2989	2867	29.53
2	A'	1876	1799	168.40
3	A'	1387	1330	10.03
4	A'	1049	1006	34.42
5	A'	858	823	92.16
6	A'	637	611	68.33
7	A'	450	432	3.49
8	A'	317	304	3.64
9	A'	268	257	1.25
10	A'	196	188	3.22
11	A"	1019	978	24.24
12	A"	736	706	130.39
13	A"	322	309	3.84
14	A"	248	238	1.38
15	A"	83	80	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	0.041	0.000
C2	0.917	-1.221	0.000
O3	0.491	-2.329	0.000
Cl4	-1.668	-0.339	0.000
Cl5	0.491	0.954	1.456
Cl6	0.491	0.954	-1.456
H7	1.991	-0.968	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5397	2.4137	1.7464	1.7772	1.7772	2.1996
C2	1.5397		1.1866	2.7319	2.6519	2.6519	1.1032
O3	2.4137	1.1866		2.9368	3.5912	3.5912	2.0253
Cl4	1.7464	2.7319	2.9368		2.9075	2.9075	3.7127
Cl5	1.7772	2.6519	3.5912	2.9075		2.9112	2.8390
Cl6	1.7772	2.6519	3.5912	2.9075	2.9112		2.8390
H7	2.1996	1.1032	2.0253	3.7127	2.8390	2.8390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.070	C1	C2	H7	111.598
C2	C1	Cl4	112.325	C2	C1	Cl5	105.941
C2	C1	Cl6	105.941	O3	C2	H7	124.332
Cl4	C1	Cl5	111.202	Cl4	C1	Cl6	111.202
Cl5	C1	Cl6	109.975

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/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	0.006
2	C	0.176
3	O	-0.188
4	Cl	-0.012
5	Cl	-0.038
6	Cl	-0.038
7	H	0.094

	x	y	z	Total
	1.060	1.123	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	9.027	0.789	0.000
y	0.789	9.047	0.000
z	0.000	0.000	8.856

<r²>	258.715
(<r²>)^1/2	16.085

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)