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	hartrees
Energy at 0K	-611.816543
Energy at 298.15K	-611.819927
HF Energy	-611.816543
Nuclear repulsion energy	143.614139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	2852	0.96
2	A	3259	2785	12.11
3	A	3181	2718	52.84
4	A	2034	1739	210.58
5	A	1582	1352	11.48
6	A	1537	1314	14.22
7	A	1404	1200	34.34
8	A	1313	1122	3.23
9	A	1146	979	5.64
10	A	1128	964	31.36
11	A	877	749	45.38
12	A	769	658	16.99
13	A	494	422	14.63
14	A	305	260	15.66
15	A	48	41	24.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	0.650	0.109
C2	1.165	-0.351	0.139
Cl3	-1.553	-0.155	-0.059
O4	2.268	-0.042	-0.159
H5	0.017	1.206	1.037
H6	0.163	1.333	-0.715
H7	0.912	-1.361	0.473

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5149	1.7827	2.3593	1.0816	1.0784	2.2261
C2	1.5149		2.7316	1.1841	2.1331	2.1372	1.0927
Cl3	1.7827	2.7316		3.8236	2.3494	2.3640	2.7944
O4	2.3593	1.1841	3.8236		2.8385	2.5742	1.9946
H5	1.0816	2.1331	2.3494	2.8385		1.7627	2.7763
H6	1.0784	2.1372	2.3640	2.5742	1.7627		3.0370
H7	2.2261	1.0927	2.7944	1.9946	2.7763	3.0370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.394	C1	C2	H7	116.299
C2	C1	Cl3	111.604	C2	C1	H5	109.340
C2	C1	H6	109.849	Cl3	C1	H5	107.688
Cl3	C1	H6	108.927	O4	C2	H7	122.290
H5	C1	H6	109.385

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	-0.384
2	C	0.381
3	Cl	-0.082
4	O	-0.460
5	H	0.202
6	H	0.209
7	H	0.134

	x	y	z	Total
	-0.782	0.476	0.885	1.273
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>	122.600
(<r²>)^1/2	11.073

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)