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	hartrees
Energy at 0K	-1532.114650
Energy at 298.15K	-1532.116177
HF Energy	-1532.114650
Nuclear repulsion energy	432.959667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2880	37.49
2	A'	1889	1813	177.21
3	A'	1401	1345	12.64
4	A'	1046	1003	39.00
5	A'	862	827	108.55
6	A'	638	612	78.57
7	A'	450	432	4.72
8	A'	323	310	3.69
9	A'	277	266	0.77
10	A'	204	195	3.29
11	A"	1025	983	28.32
12	A"	736	706	157.29
13	A"	331	317	4.78
14	A"	255	245	0.95
15	A"	88	84	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.044	0.000
C2	0.918	-1.224	0.000
O3	0.491	-2.331	0.000
Cl4	-1.669	-0.348	0.000
Cl5	0.491	0.959	1.459
Cl6	0.491	0.959	-1.459
H7	1.996	-0.975	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5442	2.4183	1.7505	1.7813	1.7813	2.2079
C2	1.5442		1.1866	2.7316	2.6604	2.6604	1.1057
O3	2.4183	1.1866		2.9325	3.5993	3.5993	2.0253
Cl4	1.7505	2.7316	2.9325		2.9163	2.9163	3.7179
Cl5	1.7813	2.6604	3.5993	2.9163		2.9186	2.8520
Cl6	1.7813	2.6604	3.5993	2.9163	2.9186		2.8520
H7	2.2079	1.1057	2.0253	3.7179	2.8520	2.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.109	C1	C2	H7	111.788
C2	C1	Cl4	111.855	C2	C1	Cl5	106.040
C2	C1	Cl6	106.040	O3	C2	H7	124.104
Cl4	C1	Cl5	111.319	Cl4	C1	Cl6	111.319
Cl5	C1	Cl6	110.012

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/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	-0.474
2	C	0.191
3	O	-0.218
4	Cl	0.109
5	Cl	0.080
6	Cl	0.080
7	H	0.232

	x	y	z	Total
	1.167	0.894	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	8.206	0.967	0.000
y	0.967	8.024	0.000
z	0.000	0.000	8.042

<r²>	260.374
(<r²>)^1/2	16.136

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)