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	hartrees
Energy at 0K	-1525.382371
Energy at 298.15K	-1525.383876
HF Energy	-1525.382371
Nuclear repulsion energy	429.439055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2889	23.14
2	A'	1803	1709	92.89
3	A'	1423	1349	6.75
4	A'	996	944	37.95
5	A'	858	814	78.69
6	A'	637	604	71.18
7	A'	445	422	3.19
8	A'	323	306	3.68
9	A'	270	256	2.16
10	A'	208	197	3.13
11	A"	1051	996	32.77
12	A"	732	694	119.97
13	A"	337	320	3.40
14	A"	249	236	1.61
15	A"	89	84	7.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.044	0.052	0.000
C2	0.924	-1.230	0.000
O3	0.489	-2.356	0.000
Cl4	-1.668	-0.378	0.000
Cl5	0.489	0.979	1.471
Cl6	0.489	0.979	-1.471
H7	1.990	-0.956	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5548	2.4488	1.7654	1.7946	1.7946	2.1907
C2	1.5548		1.2070	2.7287	2.6895	2.6895	1.1005
O3	2.4488	1.2070		2.9273	3.6452	3.6452	2.0527
Cl4	1.7654	2.7287	2.9273		2.9423	2.9423	3.7032
Cl5	1.7946	2.6895	3.6452	2.9423		2.9411	2.8561
Cl6	1.7946	2.6895	3.6452	2.9423	2.9411		2.8561
H7	2.1907	1.1005	2.0527	3.7032	2.8561	2.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.431	C1	C2	H7	110.002
C2	C1	Cl4	110.380	C2	C1	Cl5	106.611
C2	C1	Cl6	106.611	O3	C2	H7	125.567
Cl4	C1	Cl5	111.477	Cl4	C1	Cl6	111.477
Cl5	C1	Cl6	110.060

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

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	-0.516
2	C	0.315
3	O	-0.365
4	Cl	0.126
5	Cl	0.095
6	Cl	0.095
7	H	0.250

	x	y	z	Total
	1.360	0.713	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	7.359	1.033	0.000
y	1.033	7.220	0.000
z	0.000	0.000	7.180

<r²>	263.941
(<r²>)^1/2	16.246

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)