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	hartrees
Energy at 0K	-1529.756859
Energy at 298.15K	-1529.758622
HF Energy	-1529.756859
Nuclear repulsion energy	435.079053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	2871	20.94
2	A'	2030	1836	217.91
3	A'	1511	1367	16.53
4	A'	1150	1040	27.74
5	A'	950	859	89.94
6	A'	684	618	70.22
7	A'	480	434	2.01
8	A'	342	309	3.43
9	A'	292	264	1.83
10	A'	217	196	3.51
11	A"	1140	1031	26.06
12	A"	828	749	118.82
13	A"	352	318	3.57
14	A"	268	243	2.26
15	A"	88	80	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.035	0.000
C2	0.917	-1.233	0.000
O3	0.489	-2.320	0.000
Cl4	-1.665	-0.331	0.000
Cl5	0.489	0.953	1.451
Cl6	0.489	0.953	-1.451
H7	1.981	-0.999	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5384	2.3965	1.7490	1.7731	1.7731	2.1941
C2	1.5384		1.1681	2.7346	2.6579	2.6579	1.0896
O3	2.3965	1.1681		2.9322	3.5800	3.5800	1.9926
Cl4	1.7490	2.7346	2.9322		2.8972	2.8972	3.7064
Cl5	1.7731	2.6579	3.5800	2.8972		2.9012	2.8525
Cl6	1.7731	2.6579	3.5800	2.8972	2.9012		2.8525
H7	2.1941	1.0896	1.9926	3.7064	2.8525	2.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.045	C1	C2	H7	112.082
C2	C1	Cl4	112.423	C2	C1	Cl5	106.548
C2	C1	Cl6	106.548	O3	C2	H7	123.873
Cl4	C1	Cl5	110.683	Cl4	C1	Cl6	110.683
Cl5	C1	Cl6	109.787

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/daug-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	0.918
2	C	0.257
3	O	-1.127
4	Cl	-0.358
5	Cl	-0.427
6	Cl	-0.427
7	H	1.164

	x	y	z	Total
	1.268	1.291	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	9.675	0.725	0.000
y	0.725	9.748	0.000
z	0.000	0.000	9.619

<r²>	258.336
(<r²>)^1/2	16.073

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)