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	hartrees
Energy at 0K	-613.521220
Energy at 298.15K	-613.524445
HF Energy	-613.521220
Nuclear repulsion energy	142.786006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3048	0.97
2	A	3064	2967	7.85
3	A	2919	2826	66.59
4	A	1798	1741	162.57
5	A	1455	1409	9.70
6	A	1402	1358	4.33
7	A	1254	1214	16.96
8	A	1181	1144	6.04
9	A	1041	1008	34.78
10	A	1020	988	2.83
11	A	794	769	20.38
12	A	691	669	17.71
13	A	453	438	9.75
14	A	271	262	11.13
15	A	57	55	14.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	0.666	0.129
C2	1.170	-0.333	0.184
Cl3	-1.554	-0.163	-0.073
O4	2.273	-0.059	-0.201
H5	-0.019	1.219	1.069
H6	0.173	1.356	-0.697
H7	0.914	-1.325	0.607

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5204	1.7953	2.3848	1.0910	1.0867	2.2320
C2	1.5204		2.7414	1.2002	2.1460	2.1502	1.1082
Cl3	1.7953	2.7414		3.8307	2.3607	2.3830	2.8115
O4	2.3848	1.2002	3.8307		2.9150	2.5804	2.0257
H5	1.0910	2.1460	2.3607	2.9150		1.7818	2.7484
H6	1.0867	2.1502	2.3830	2.5804	1.7818		3.0720
H7	2.2320	1.1082	2.8115	2.0257	2.7484	3.0720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.019	C1	C2	H7	115.336
C2	C1	Cl3	111.271	C2	C1	H5	109.427
C2	C1	H6	110.010	Cl3	C1	H5	107.216
Cl3	C1	H6	109.066	O4	C2	H7	122.644
H5	C1	H6	109.802

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: TPSSh/cc-pVTZ

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	-0.046
2	C	0.170
3	Cl	-0.165
4	O	-0.237
5	H	0.112
6	H	0.117
7	H	0.049

	x	y	z	Total
	-0.718	0.701	1.052	1.454
CHELPG
AIM
ESP

	x	y	z
x	7.564	0.426	-0.162
y	0.426	5.139	-0.246
z	-0.162	-0.246	4.257

<r²>	122.049
(<r²>)^1/2	11.048

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)