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	hartrees
Energy at 0K	-608.871476
Energy at 298.15K	-608.874906
HF Energy	-608.871476
Nuclear repulsion energy	143.044428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3043	0.27
2	A	3269	2970	6.68
3	A	3217	2923	45.30
4	A	1924	1748	125.48
5	A	1615	1467	15.56
6	A	1550	1408	8.05
7	A	1416	1286	17.33
8	A	1332	1210	5.65
9	A	1140	1036	2.09
10	A	1087	988	41.25
11	A	873	794	14.95
12	A	756	686	34.08
13	A	482	438	14.66
14	A	320	291	12.27
15	A	73	66	18.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.699	0.133
C2	1.160	-0.294	0.242
Cl3	-1.534	-0.180	-0.083
O4	2.244	-0.101	-0.247
H5	-0.062	1.276	1.042
H6	0.175	1.352	-0.708
H7	0.927	-1.184	0.811

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5146	1.7999	2.3929	1.0799	1.0759	2.1966
C2	1.5146		2.7168	1.2047	2.1443	2.1404	1.0826
Cl3	1.7999	2.7168		3.7831	2.3569	2.3786	2.8046
O4	2.3929	1.2047	3.7831		2.9796	2.5702	2.0076
H5	1.0799	2.1443	2.3569	2.9796		1.7676	2.6614
H6	1.0759	2.1404	2.3786	2.5702	1.7676		3.0504
H7	2.1966	1.0826	2.8046	2.0076	2.6614	3.0504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.869	C1	C2	H7	114.480
C2	C1	Cl3	109.802	C2	C1	H5	110.352
C2	C1	H6	110.281	Cl3	C1	H5	107.194
Cl3	C1	H6	108.993	O4	C2	H7	122.643
H5	C1	H6	110.158

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	-0.619
2	C	0.360
3	Cl	-0.061
4	O	-0.500
5	H	0.294
6	H	0.303
7	H	0.222

	x	y	z	Total
	-0.696	0.807	1.323	1.698
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>	122.112
(<r²>)^1/2	11.050

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)