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	hartrees
Energy at 0K	-1532.610625
Energy at 298.15K	-1532.612162
HF Energy	-1532.610625
Nuclear repulsion energy	431.852035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2863	32.11
2	A'	1897	1814	174.92
3	A'	1402	1341	13.05
4	A'	1042	996	40.77
5	A'	874	836	103.74
6	A'	638	610	77.88
7	A'	451	431	4.14
8	A'	326	312	3.93
9	A'	279	267	0.82
10	A'	206	197	3.21
11	A"	1029	985	32.67
12	A"	752	720	147.25
13	A"	331	316	4.00
14	A"	255	243	1.26
15	A"	75	72	7.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	0.045	0.000
C2	0.924	-1.232	0.000
O3	0.491	-2.335	0.000
Cl4	-1.671	-0.354	0.000
Cl5	0.491	0.965	1.463
Cl6	0.491	0.965	-1.463
H7	2.002	-0.986	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5519	2.4220	1.7592	1.7854	1.7854	2.2142
C2	1.5519		1.1852	2.7400	2.6749	2.6749	1.1053
O3	2.4220	1.1852		2.9326	3.6100	3.6100	2.0257
Cl4	1.7592	2.7400	2.9326		2.9247	2.9247	3.7270
Cl5	1.7854	2.6749	3.6100	2.9247		2.9253	2.8687
Cl6	1.7854	2.6749	3.6100	2.9247	2.9253		2.8687
H7	2.2142	1.1053	2.0257	3.7270	2.8687	2.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.914	C1	C2	H7	111.775
C2	C1	Cl4	111.536	C2	C1	Cl5	106.337
C2	C1	Cl6	106.337	O3	C2	H7	124.311
Cl4	C1	Cl5	111.198	Cl4	C1	Cl6	111.198
Cl5	C1	Cl6	110.016

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/6-311G**

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	-0.449
2	C	0.287
3	O	-0.219
4	Cl	0.098
5	Cl	0.068
6	Cl	0.068
7	H	0.146

	x	y	z	Total
	1.253	0.850	0.000	1.514
CHELPG
AIM
ESP

	x	y	z
x	8.134	0.988	0.000
y	0.988	7.912	0.000
z	0.000	0.000	7.959

<r²>	261.553
(<r²>)^1/2	16.173

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)