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	hartrees
Energy at 0K	-1532.686573
Energy at 298.15K	-1532.688062
HF Energy	-1532.686573
Nuclear repulsion energy	434.846115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2873	28.39
2	A'	1896	1816	147.24
3	A'	1385	1326	10.90
4	A'	1054	1009	33.17
5	A'	869	833	96.68
6	A'	640	613	65.61
7	A'	454	434	3.12
8	A'	314	301	3.70
9	A'	268	257	1.72
10	A'	199	191	3.14
11	A"	1019	975	23.61
12	A"	753	721	130.96
13	A"	322	308	3.13
14	A"	245	235	1.52
15	A"	87	83	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.044	0.000
C2	0.921	-1.219	0.000
O3	0.487	-2.324	0.000
Cl4	-1.659	-0.350	0.000
Cl5	0.487	0.957	1.451
Cl6	0.487	0.957	-1.451
H7	1.995	-0.963	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5405	2.4099	1.7428	1.7718	1.7718	2.2007
C2	1.5405		1.1868	2.7222	2.6508	2.6508	1.1043
O3	2.4099	1.1868		2.9159	3.5872	3.5872	2.0306
Cl4	1.7428	2.7222	2.9159		2.9018	2.9018	3.7054
Cl5	1.7718	2.6508	3.5872	2.9018		2.9013	2.8401
Cl6	1.7718	2.6508	3.5872	2.9018	2.9013		2.8401
H7	2.2007	1.1043	2.0306	3.7054	2.8401	2.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.647	C1	C2	H7	111.565
C2	C1	Cl4	111.865	C2	C1	Cl5	106.103
C2	C1	Cl6	106.103	O3	C2	H7	124.788
Cl4	C1	Cl5	111.301	Cl4	C1	Cl6	111.301
Cl5	C1	Cl6	109.916

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-31G(2df,p)

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	0.010
2	C	0.176
3	O	-0.205
4	Cl	-0.030
5	Cl	-0.052
6	Cl	-0.052
7	H	0.154

	x	y	z	Total
	1.099	0.948	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	8.736	0.762	0.000
y	0.762	8.688	0.000
z	0.000	0.000	8.552

<r²>	257.353
(<r²>)^1/2	16.042

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)