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	hartrees
Energy at 0K	-1532.257910
Energy at 298.15K	-1532.259240
HF Energy	-1532.257910
Nuclear repulsion energy	420.795917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	2944	19.01
2	A'	1758	1684	112.06
3	A'	1412	1352	10.19
4	A'	1048	1004	20.77
5	A'	823	788	108.25
6	A'	605	580	89.87
7	A'	421	403	5.46
8	A'	308	295	5.14
9	A'	261	250	2.32
10	A'	196	188	2.86
11	A"	1025	982	33.91
12	A"	670	642	159.22
13	A"	321	307	3.03
14	A"	234	224	1.55
15	A"	80	77	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.054	0.016	0.000
C2	0.938	-1.231	0.000
O3	0.506	-2.373	0.000
Cl4	-1.718	-0.379	0.000
Cl5	0.506	0.991	1.511
Cl6	0.506	0.991	-1.511
H7	2.009	-0.987	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5291	2.4317	1.8151	1.8537	1.8537	2.1978
C2	1.5291		1.2209	2.7891	2.7218	2.7218	1.0988
O3	2.4317	1.2209		2.9866	3.6879	3.6879	2.0450
Cl4	1.8151	2.7891	2.9866		3.0170	3.0170	3.7763
Cl5	1.8537	2.7218	3.6879	3.0170		3.0211	2.9080
Cl6	1.8537	2.7218	3.6879	3.0170	3.0211		2.9080
H7	2.1978	1.0988	2.0450	3.7763	2.9080	2.9080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.938	C1	C2	H7	112.480
C2	C1	Cl4	112.744	C2	C1	Cl5	106.751
C2	C1	Cl6	106.751	O3	C2	H7	123.582
Cl4	C1	Cl5	110.633	Cl4	C1	Cl6	110.633
Cl5	C1	Cl6	109.150

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-31G

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	-0.700
2	C	0.311
3	O	-0.311
4	Cl	0.199
5	Cl	0.144
6	Cl	0.144
7	H	0.214

	x	y	z	Total
	1.410	0.795	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	7.634	1.247	0.000
y	1.247	7.651	0.000
z	0.000	0.000	7.681

<r²>	273.736
(<r²>)^1/2	16.545

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)