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	hartrees
Energy at 0K	-1532.498145
Energy at 298.15K	-1532.499629
HF Energy	-1532.498145
Nuclear repulsion energy	431.349778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2882	24.34
2	A'	1889	1799	174.33
3	A'	1402	1335	10.35
4	A'	1051	1001	33.46
5	A'	877	835	97.74
6	A'	637	607	70.04
7	A'	452	431	3.21
8	A'	325	310	4.28
9	A'	276	263	1.35
10	A'	202	192	3.32
11	A"	1023	974	33.58
12	A"	758	722	131.76
13	A"	327	312	3.00
14	A"	249	238	1.87
15	A"	65	62	7.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.046	0.000
C2	0.926	-1.231	0.000
O3	0.492	-2.343	0.000
Cl4	-1.674	-0.351	0.000
Cl5	0.492	0.965	1.464
Cl6	0.492	0.965	-1.464
H7	2.004	-0.987	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5542	2.4311	1.7607	1.7865	1.7865	2.2189
C2	1.5542		1.1929	2.7449	2.6751	2.6751	1.1061
O3	2.4311	1.1929		2.9424	3.6172	3.6172	2.0311
Cl4	1.7607	2.7449	2.9424		2.9274	2.9274	3.7333
Cl5	1.7865	2.6751	3.6172	2.9274		2.9284	2.8708
Cl6	1.7865	2.6751	3.6172	2.9274	2.9284		2.8708
H7	2.2189	1.1061	2.0311	3.7333	2.8708	2.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.974	C1	C2	H7	111.935
C2	C1	Cl4	111.649	C2	C1	Cl5	106.201
C2	C1	Cl6	106.201	O3	C2	H7	124.090
Cl4	C1	Cl5	111.234	Cl4	C1	Cl6	111.234
Cl5	C1	Cl6	110.092

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/6-31+G**

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	-0.357
2	C	0.152
3	O	-0.294
4	Cl	0.142
5	Cl	0.087
6	Cl	0.087
7	H	0.182

	x	y	z	Total
	1.239	1.097	0.000	1.655
CHELPG
AIM
ESP

	x	y	z
x	9.100	0.835	0.000
y	0.835	9.313	0.000
z	0.000	0.000	8.930

<r²>	261.912
(<r²>)^1/2	16.184

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)