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	hartrees
Energy at 0K	-1532.581489
Energy at 298.15K	-1532.582980
HF Energy	-1532.581489
Nuclear repulsion energy	432.266156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	2886	23.83
2	A'	1881	1790	175.40
3	A'	1393	1325	10.03
4	A'	1052	1001	33.02
5	A'	863	822	102.67
6	A'	636	605	71.01
7	A'	451	429	3.78
8	A'	322	307	4.23
9	A'	274	261	1.35
10	A'	199	189	3.48
11	A"	1024	975	29.26
12	A"	741	705	142.79
13	A"	326	310	3.57
14	A"	249	237	1.67
15	A"	82	78	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.044	0.000
C2	0.923	-1.222	0.000
O3	0.492	-2.337	0.000
Cl4	-1.671	-0.347	0.000
Cl5	0.492	0.960	1.461
Cl6	0.492	0.960	-1.461
H7	1.999	-0.975	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5456	2.4243	1.7527	1.7835	1.7835	2.2107
C2	1.5456		1.1948	2.7374	2.6616	2.6616	1.1041
O3	2.4243	1.1948		2.9388	3.6062	3.6062	2.0310
Cl4	1.7527	2.7374	2.9388		2.9196	2.9196	3.7232
Cl5	1.7835	2.6616	3.6062	2.9196		2.9229	2.8549
Cl6	1.7835	2.6616	3.6062	2.9196	2.9229		2.8549
H7	2.2107	1.1041	2.0310	3.7232	2.8549	2.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.914	C1	C2	H7	112.008
C2	C1	Cl4	112.035	C2	C1	Cl5	105.942
C2	C1	Cl6	105.942	O3	C2	H7	124.078
Cl4	C1	Cl5	111.303	Cl4	C1	Cl6	111.303
Cl5	C1	Cl6	110.055

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/6-31+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	-0.201
2	C	0.052
3	O	-0.283
4	Cl	0.120
5	Cl	0.063
6	Cl	0.063
7	H	0.186

	x	y	z	Total
	1.173	1.126	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	9.135	0.818	0.000
y	0.818	9.392	0.000
z	0.000	0.000	8.997

<r²>	260.883
(<r²>)^1/2	16.152

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)