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	hartrees
Energy at 0K	-611.846073
Energy at 298.15K	-611.849513
HF Energy	-611.846073
Nuclear repulsion energy	143.650923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	2875	0.89
2	A	3253	2800	11.06
3	A	3165	2724	56.90
4	A	2027	1745	230.99
5	A	1559	1342	11.22
6	A	1513	1302	13.01
7	A	1373	1182	27.99
8	A	1287	1108	7.84
9	A	1145	986	22.18
10	A	1114	959	9.95
11	A	878	756	29.19
12	A	757	651	29.91
13	A	494	425	15.25
14	A	312	268	12.95
15	A	72	62	19.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	0.677	0.139
C2	1.167	-0.314	0.215
Cl3	-1.536	-0.171	-0.081
O4	2.235	-0.077	-0.234
H5	-0.037	1.233	1.073
H6	0.177	1.360	-0.690
H7	0.943	-1.258	0.735

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5124	1.7910	2.3630	1.0885	1.0849	2.2221
C2	1.5124		2.7230	1.1821	2.1393	2.1445	1.1009
Cl3	1.7910	2.7230		3.7750	2.3557	2.3765	2.8278
O4	2.3630	1.1821	3.7750		2.9296	2.5507	2.0001
H5	1.0885	2.1393	2.3557	2.9296		1.7802	2.6977
H6	1.0849	2.1445	2.3765	2.5507	1.7802		3.0773
H7	2.2221	1.1009	2.8278	2.0001	2.6977	3.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.084	C1	C2	H7	115.595
C2	C1	Cl3	110.754	C2	C1	H5	109.598
C2	C1	H6	110.230	Cl3	C1	H5	107.255
Cl3	C1	H6	108.967	O4	C2	H7	122.307
H5	C1	H6	109.986

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

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	-0.077
2	C	0.262
3	Cl	-0.161
4	O	-0.278
5	H	0.109
6	H	0.107
7	H	0.036

	x	y	z	Total
	-0.712	0.667	1.220	1.562
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>	121.341
(<r²>)^1/2	11.015

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: ROHF/cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)