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	hartrees
Energy at 0K	-611.811686
Energy at 298.15K	-611.815067
HF Energy	-611.811686
Nuclear repulsion energy	143.606439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	2991	1.11
2	A	3282	2922	12.50
3	A	3214	2862	54.30
4	A	2036	1813	211.88
5	A	1599	1424	10.47
6	A	1546	1377	14.63
7	A	1417	1261	37.20
8	A	1322	1177	3.34
9	A	1150	1024	3.83
10	A	1132	1008	32.63
11	A	879	783	44.40
12	A	774	689	17.69
13	A	495	440	14.64
14	A	305	272	15.52
15	A	47	42	24.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	0.651	0.110
C2	1.165	-0.351	0.141
Cl3	-1.553	-0.156	-0.060
O4	2.268	-0.042	-0.161
H5	0.015	1.208	1.037
H6	0.163	1.333	-0.714
H7	0.915	-1.357	0.478

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5157	1.7827	2.3603	1.0811	1.0779	2.2259
C2	1.5157		2.7323	1.1841	2.1341	2.1375	1.0910
Cl3	1.7827	2.7323		3.8236	2.3492	2.3635	2.7964
O4	2.3603	1.1841	3.8236		2.8413	2.5745	1.9924
H5	1.0811	2.1341	2.3492	2.8413		1.7611	2.7752
H6	1.0779	2.1375	2.3635	2.5745	1.7611		3.0368
H7	2.2259	1.0910	2.7964	1.9924	2.7752	3.0368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.436	C1	C2	H7	116.332
C2	C1	Cl3	111.607	C2	C1	H5	109.400
C2	C1	H6	109.853	Cl3	C1	H5	107.701
Cl3	C1	H6	108.920	O4	C2	H7	122.215
H5	C1	H6	109.310

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	-0.481
2	C	0.327
3	Cl	-0.081
4	O	-0.451
5	H	0.248
6	H	0.255
7	H	0.182

	x	y	z	Total
	-0.779	0.476	0.891	1.276
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>	122.630
(<r²>)^1/2	11.074

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)