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	hartrees
Energy at 0K	-1531.900654
Energy at 298.15K	-1531.901949
HF Energy	-1531.900654
Nuclear repulsion energy	427.351403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2871	2855	41.69
2	A'	1794	1784	153.74
3	A'	1313	1305	8.90
4	A'	991	985	32.49
5	A'	801	796	109.35
6	A'	602	598	82.50
7	A'	422	420	6.23
8	A'	306	304	3.82
9	A'	257	255	0.75
10	A'	189	188	2.74
11	A"	959	954	22.50
12	A"	670	667	163.29
13	A"	311	309	4.21
14	A"	238	237	0.48
15	A"	82	81	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.040	0.000
C2	0.931	-1.235	0.000
O3	0.498	-2.360	0.000
Cl4	-1.690	-0.352	0.000
Cl5	0.498	0.971	1.480
Cl6	0.498	0.971	-1.480
H7	2.022	-0.963	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5560	2.4435	1.7723	1.8081	1.8081	2.2234
C2	1.5560		1.2057	2.7657	2.6914	2.6914	1.1251
O3	2.4435	1.2057		2.9699	3.6452	3.6452	2.0679
Cl4	1.7723	2.7657	2.9699		2.9544	2.9544	3.7628
Cl5	1.8081	2.6914	3.6452	2.9544		2.9602	2.8734
Cl6	1.8081	2.6914	3.6452	2.9544	2.9602		2.8734
H7	2.2234	1.1251	2.0679	3.7628	2.8734	2.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.958	C1	C2	H7	111.029
C2	C1	Cl4	112.231	C2	C1	Cl5	106.027
C2	C1	Cl6	106.027	O3	C2	H7	125.013
Cl4	C1	Cl5	111.208	Cl4	C1	Cl6	111.208
Cl5	C1	Cl6	109.891

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/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	-0.361
2	C	0.272
3	O	-0.107
4	Cl	0.074
5	Cl	0.043
6	Cl	0.043
7	H	0.038

	x	y	z	Total
	0.946	0.812	0.000	1.247
CHELPG
AIM
ESP

	x	y	z
x	8.395	0.870	0.000
y	0.870	8.269	0.000
z	0.000	0.000	8.082

<r²>	265.406
(<r²>)^1/2	16.291

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)