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	hartrees
Energy at 0K	-1532.742194
Energy at 298.15K	-1532.743701
HF Energy	-1532.742194
Nuclear repulsion energy	432.924976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2884	32.90
2	A'	1892	1818	166.48
3	A'	1367	1314	11.63
4	A'	1056	1015	30.22
5	A'	865	832	107.81
6	A'	636	611	72.56
7	A'	450	433	4.02
8	A'	317	305	3.91
9	A'	271	260	1.45
10	A'	202	194	3.03
11	A"	1014	975	25.34
12	A"	742	714	147.68
13	A"	325	312	3.20
14	A"	248	239	1.12
15	A"	87	84	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.042	0.000
C2	0.924	-1.221	0.000
O3	0.488	-2.329	0.000
Cl4	-1.665	-0.358	0.000
Cl5	0.488	0.963	1.458
Cl6	0.488	0.963	-1.458
H7	2.006	-0.964	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5408	2.4129	1.7528	1.7819	1.7819	2.2069
C2	1.5408		1.1906	2.7293	2.6624	2.6624	1.1119
O3	2.4129	1.1906		2.9198	3.6011	3.6011	2.0410
Cl4	1.7528	2.7293	2.9198		2.9170	2.9170	3.7206
Cl5	1.7819	2.6624	3.6011	2.9170		2.9166	2.8539
Cl6	1.7819	2.6624	3.6011	2.9170	2.9166		2.8539
H7	2.2069	1.1119	2.0410	3.7206	2.8539	2.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.605	C1	C2	H7	111.575
C2	C1	Cl4	111.764	C2	C1	Cl5	106.279
C2	C1	Cl6	106.279	O3	C2	H7	124.820
Cl4	C1	Cl5	111.223	Cl4	C1	Cl6	111.223
Cl5	C1	Cl6	109.843

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

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	-0.374
2	C	0.310
3	O	-0.138
4	Cl	0.073
5	Cl	0.043
6	Cl	0.043
7	H	0.044

	x	y	z	Total
	1.079	0.901	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	7.905	0.907	0.000
y	0.907	7.717	0.000
z	0.000	0.000	7.634

<r²>	259.422
(<r²>)^1/2	16.107

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)