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	hartrees
Energy at 0K	-1531.834066
Energy at 298.15K	-1531.835341
HF Energy	-1531.834066
Nuclear repulsion energy	427.489397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2914	2881	29.53
2	A'	1781	1761	170.43
3	A'	1334	1318	7.84
4	A'	988	976	36.19
5	A'	796	787	106.30
6	A'	601	594	80.75
7	A'	422	418	6.16
8	A'	308	304	4.13
9	A'	260	257	0.80
10	A'	188	186	3.19
11	A"	964	953	26.24
12	A"	664	656	161.79
13	A"	311	307	4.99
14	A"	238	235	0.86
15	A"	79	78	5.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	0.042	0.000
C2	0.929	-1.232	0.000
O3	0.499	-2.362	0.000
Cl4	-1.692	-0.346	0.000
Cl5	0.499	0.967	1.480
Cl6	0.499	0.967	-1.480
H7	2.014	-0.974	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5575	2.4491	1.7681	1.8069	1.8069	2.2267
C2	1.5575		1.2093	2.7665	2.6854	2.6854	1.1155
O3	2.4491	1.2093		2.9773	3.6435	3.6435	2.0549
Cl4	1.7681	2.7665	2.9773		2.9528	2.9528	3.7590
Cl5	1.8069	2.6854	3.6435	2.9528		2.9609	2.8731
Cl6	1.8069	2.6854	3.6435	2.9528	2.9609		2.8731
H7	2.2267	1.1155	2.0549	3.7590	2.8731	2.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.057	C1	C2	H7	111.760
C2	C1	Cl4	112.426	C2	C1	Cl5	105.675
C2	C1	Cl6	105.675	O3	C2	H7	124.183
Cl4	C1	Cl5	111.367	Cl4	C1	Cl6	111.367
Cl5	C1	Cl6	110.038

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/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	-0.273
2	C	0.034
3	O	-0.255
4	Cl	0.139
5	Cl	0.087
6	Cl	0.087
7	H	0.182

	x	y	z	Total
	1.052	1.055	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	9.894	0.798	0.000
y	0.798	10.283	0.000
z	0.000	0.000	9.754

<r²>	266.138
(<r²>)^1/2	16.314

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

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

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)