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	hartrees
Energy at 0K	-71.281222
Energy at 298.15K	-71.282981
HF Energy	-71.281222
Nuclear repulsion energy	117.571232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2915	29.13
2	A'	2011	1817	231.55
3	A'	1513	1367	20.25
4	A'	1166	1053	25.09
5	A'	966	873	113.12
6	A'	683	617	77.56
7	A'	480	433	2.26
8	A'	340	308	4.70
9	A'	292	264	2.10
10	A'	217	196	3.57
11	A"	1131	1022	33.42
12	A"	849	767	143.83
13	A"	348	315	2.39
14	A"	267	241	2.45
15	A"	87	79	9.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.038	0.000
C2	0.926	-1.240	0.000
O3	0.492	-2.336	0.000
Cl4	-1.674	-0.338	0.000
Cl5	0.492	0.960	1.459
Cl6	0.492	0.960	-1.459
H7	1.993	-1.006	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5517	2.4158	1.7602	1.7828	1.7828	2.2102
C2	1.5517		1.1799	2.7526	2.6751	2.6751	1.0923
O3	2.4158	1.1799		2.9472	3.6050	3.6050	2.0061
Cl4	1.7602	2.7526	2.9472		2.9162	2.9162	3.7282
Cl5	1.7828	2.6751	3.6050	2.9162		2.9177	2.8724
Cl6	1.7828	2.6751	3.6050	2.9162	2.9177		2.8724
H7	2.2102	1.0923	2.0061	3.7282	2.8724	2.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.787	C1	C2	H7	112.262
C2	C1	Cl4	112.276	C2	C1	Cl5	106.489
C2	C1	Cl6	106.489	O3	C2	H7	123.951
Cl4	C1	Cl5	110.789	Cl4	C1	Cl6	110.789
Cl5	C1	Cl6	109.830

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-121G*

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	0.062
2	C	0.172
3	O	-0.292
4	Cl	-0.022
5	Cl	-0.049
6	Cl	-0.049
7	H	0.178

	x	y	z	Total
	1.386	1.208	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	8.025	0.902	0.000
y	0.902	7.952	0.000
z	0.000	0.000	7.907

<r²>	148.831
(<r²>)^1/2	12.200

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)