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	hartrees
Energy at 0K	-613.504996
Energy at 298.15K	-613.508250
HF Energy	-613.504996
Nuclear repulsion energy	142.306607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3050	0.74
2	A	3077	2970	7.75
3	A	2936	2834	63.42
4	A	1812	1750	173.85
5	A	1452	1401	11.78
6	A	1416	1367	5.39
7	A	1275	1231	21.93
8	A	1190	1149	5.56
9	A	1042	1006	31.80
10	A	1027	991	6.98
11	A	797	770	17.80
12	A	696	672	20.86
13	A	459	443	10.61
14	A	282	272	11.16
15	A	59	57	15.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.032	0.680	0.137
C2	1.170	-0.317	0.211
Cl3	-1.554	-0.170	-0.080
O4	2.263	-0.078	-0.228
H5	-0.027	1.236	1.073
H6	0.180	1.367	-0.692
H7	0.935	-1.273	0.716

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5148	1.8118	2.3849	1.0908	1.0864	2.2280
C2	1.5148		2.7431	1.2018	2.1416	2.1514	1.1064
Cl3	1.8118	2.7431		3.8210	2.3743	2.3962	2.8360
O4	2.3849	1.2018	3.8210		2.9435	2.5774	2.0202
H5	1.0908	2.1416	2.3743	2.9435		1.7824	2.7102
H6	1.0864	2.1514	2.3962	2.5774	1.7824		3.0851
H7	2.2280	1.1064	2.8360	2.0202	2.7102	3.0851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.361	C1	C2	H7	115.545
C2	C1	Cl3	110.784	C2	C1	H5	109.481
C2	C1	H6	110.520	Cl3	C1	H5	107.138
Cl3	C1	H6	108.953	O4	C2	H7	122.082
H5	C1	H6	109.901

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/TZVP

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	-0.173
2	C	0.112
3	Cl	-0.118
4	O	-0.260
5	H	0.173
6	H	0.174
7	H	0.091

	x	y	z	Total
	-0.811	0.704	1.093	1.532
CHELPG
AIM
ESP

	x	y	z
x	7.346	0.539	-0.221
y	0.539	4.827	-0.225
z	-0.221	-0.225	4.033

<r²>	123.451
(<r²>)^1/2	11.111

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)