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	hartrees
Energy at 0K	-613.225000
Energy at 298.15K	-613.219385
HF Energy	-613.434018
Nuclear repulsion energy	142.620673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3049	0.82
2	A	3074	2966	6.99
3	A	2925	2822	63.47
4	A	1840	1776	148.42
5	A	1446	1396	9.12
6	A	1413	1363	5.47
7	A	1256	1212	17.78
8	A	1178	1136	5.80
9	A	1044	1007	30.24
10	A	1024	988	5.87
11	A	804	776	17.63
12	A	698	674	19.08
13	A	457	441	9.72
14	A	283	273	9.77
15	A	65	62	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.691	0.139
C2	1.169	-0.303	0.233
Cl3	-1.541	-0.177	-0.084
O4	2.249	-0.090	-0.245
H5	-0.055	1.257	1.071
H6	0.175	1.372	-0.697
H7	0.932	-1.233	0.790

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5201	1.8007	2.3914	1.0937	1.0893	2.2250
C2	1.5201		2.7307	1.2005	2.1526	2.1578	1.1100
Cl3	1.8007	2.7307		3.7942	2.3662	2.3905	2.8270
O4	2.3914	1.2005	3.7942		2.9761	2.5777	2.0284
H5	1.0937	2.1526	2.3662	2.9761		1.7870	2.6930
H6	1.0893	2.1578	2.3905	2.5777	1.7870		3.0932
H7	2.2250	1.1100	2.8270	2.0284	2.6930	3.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.020	C1	C2	H7	115.018
C2	C1	Cl3	111.707	C2	C1	H5	109.259
C2	C1	H6	109.864	Cl3	C1	H5	107.638
Cl3	C1	H6	109.158	O4	C2	H7	122.935
H5	C1	H6	109.158

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: G4

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	-0.250
2	C	0.169
3	Cl	-0.158
4	O	-0.218
5	H	0.175
6	H	0.176
7	H	0.107

	x	y	z	Total
	-0.574	0.759	1.069	1.431
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	121.968
(<r²>)^1/2	11.044

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: G4

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)