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	hartrees
Energy at 0K	-608.766046
Energy at 298.15K	-608.769468
HF Energy	-608.766046
Nuclear repulsion energy	141.394322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3393	3077	0.66
2	A	3303	2996	4.88
3	A	3231	2931	43.99
4	A	1923	1744	120.58
5	A	1605	1456	16.17
6	A	1553	1409	7.93
7	A	1382	1254	22.40
8	A	1298	1177	10.06
9	A	1126	1021	13.73
10	A	1085	984	26.63
11	A	879	797	8.21
12	A	706	641	49.65
13	A	480	435	17.74
14	A	317	287	11.34
15	A	81	73	17.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.062	0.761	0.107
C2	1.176	-0.233	0.310
Cl3	-1.544	-0.204	-0.082
O4	2.219	-0.179	-0.291
H5	-0.087	1.388	0.969
H6	0.197	1.333	-0.792
H7	0.966	-0.995	1.048

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5077	1.8832	2.3866	1.0768	1.0735	2.1887
C2	1.5077		2.7486	1.2048	2.1584	2.1512	1.0816
Cl3	1.8832	2.7486		3.7691	2.4013	2.4286	2.8644
O4	2.3866	1.2048	3.7691		3.0592	2.5741	2.0076
H5	1.0768	2.1584	2.4013	3.0592		1.7847	2.6068
H6	1.0735	2.1512	2.4286	2.5741	1.7847		3.0659
H7	2.1887	1.0816	2.8644	2.0076	2.6068	3.0659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.854	C1	C2	H7	114.411
C2	C1	Cl3	107.793	C2	C1	H5	112.190
C2	C1	H6	111.801	Cl3	C1	H5	105.156
Cl3	C1	H6	107.256	O4	C2	H7	122.732
H5	C1	H6	112.196

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/3-21G

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	-0.671
2	C	0.368
3	Cl	-0.052
4	O	-0.492
5	H	0.305
6	H	0.315
7	H	0.227

	x	y	z	Total
	-0.156	1.342	1.547	2.053
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>	123.516
(<r²>)^1/2	11.114

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)