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	hartrees
Energy at 0K	-611.716026
Energy at 298.15K	-611.719428
HF Energy	-611.716026
Nuclear repulsion energy	141.477868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3033	0.34
2	A	3296	2951	6.75
3	A	3272	2930	31.73
4	A	1916	1716	154.23
5	A	1609	1441	15.64
6	A	1547	1385	13.16
7	A	1412	1264	31.30
8	A	1318	1180	7.25
9	A	1154	1033	24.49
10	A	1128	1010	5.47
11	A	883	791	16.97
12	A	740	662	51.56
13	A	484	433	20.01
14	A	308	276	15.67
15	A	63	57	27.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.064	0.695	0.136
C2	1.171	-0.311	0.228
Cl3	-1.569	-0.172	-0.080
O4	2.266	-0.095	-0.239
H5	-0.026	1.264	1.047
H6	0.195	1.346	-0.708
H7	0.953	-1.231	0.752

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.4988	1.8613	2.3691	1.0775	1.0743	2.2090
C2	1.4988		2.7604	1.2099	2.1413	2.1392	1.0811
Cl3	1.8613	2.7604		3.8388	2.3897	2.4106	2.8585
O4	2.3691	1.2099	3.8388		2.9585	2.5663	1.9996
H5	1.0775	2.1413	2.3897	2.9585		1.7707	2.6967
H6	1.0743	2.1392	2.4106	2.5663	1.7707		3.0578
H7	2.2090	1.0811	2.8585	1.9996	2.6967	3.0578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.639	C1	C2	H7	116.871
C2	C1	Cl3	110.008	C2	C1	H5	111.383
C2	C1	H6	111.416	Cl3	C1	H5	105.696
Cl3	C1	H6	107.347	O4	C2	H7	121.475
H5	C1	H6	110.753

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/6-31G

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	-0.550
2	C	0.349
3	Cl	-0.047
4	O	-0.475
5	H	0.257
6	H	0.267
7	H	0.199

	x	y	z	Total
	-0.637	0.872	1.470	1.824
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>	125.249
(<r²>)^1/2	11.191

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/6-31G

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)