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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1 bisecting, trans	¹A
1	2	no	CS eclipsed, cis	¹A^'

	hartrees
Energy at 0K	-612.405449
Energy at 298.15K	-612.408745
HF Energy	-611.819179
Nuclear repulsion energy	142.710025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3053	0.20
2	A	3160	2973	8.27
3	A	3064	2882	50.10
4	A	1763	1658	109.59
5	A	1495	1406	10.44
6	A	1437	1352	4.72
7	A	1327	1248	26.99
8	A	1218	1145	4.28
9	A	1086	1021	29.56
10	A	1061	998	0.89
11	A	849	799	26.21
12	A	730	687	8.39
13	A	468	441	9.30
14	A	288	271	11.70
15	A	52	49	18.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.657	0.122
C2	1.150	-0.345	0.164
Cl3	-1.551	-0.159	-0.069
O4	2.286	-0.049	-0.182
H5	0.002	1.213	1.060
H6	0.172	1.347	-0.703
H7	0.903	-1.346	0.550

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5134	1.7775	2.3957	1.0900	1.0866	2.2318
C2	1.5134		2.7175	1.2232	2.1328	2.1374	1.1014
Cl3	1.7775	2.7175		3.8397	2.3594	2.3747	2.7951
O4	2.3957	1.2232	3.8397		2.8898	2.5856	2.0324
H5	1.0900	2.1328	2.3594	2.8898		1.7758	2.7609
H6	1.0866	2.1374	2.3747	2.5856	1.7758		3.0585
H7	2.2318	1.1014	2.7951	2.0324	2.7609	3.0585

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.837	C1	C2	H7	116.309
C2	C1	Cl3	111.077	C2	C1	H5	108.925
C2	C1	H6	109.488	Cl3	C1	H5	108.338
Cl3	C1	H6	109.645	O4	C2	H7	121.833
H5	C1	H6	109.337

	hartrees
Energy at 0K	-612.403440
Energy at 298.15K	-612.406899
HF Energy	-611.816076
Nuclear repulsion energy	146.707737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2953	17.82
2	A'	3014	2835	89.89
3	A'	1781	1675	103.76
4	A'	1488	1400	21.75
5	A'	1431	1346	12.40
6	A'	1361	1280	22.65
7	A'	987	929	4.29
8	A'	797	749	10.23
9	A'	651	612	38.10
10	A'	218	205	3.25
11	A"	3203	3012	0.48
12	A"	1229	1156	4.47
13	A"	1067	1003	0.37
14	A"	715	673	1.36
15	A"	149	140	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.922	0.000
C2	1.362	0.265	0.000
Cl3	-1.344	-0.221	0.000
O4	1.578	-0.936	0.000
H5	-0.069	1.561	0.882
H6	-0.069	1.561	-0.882
H7	2.189	0.997	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5116	1.7637	2.4370	1.0911	1.0911	2.1904
C2	1.5116		2.7485	1.2198	2.1220	2.1220	1.1052
Cl3	1.7637	2.7485		3.0078	2.3615	2.3615	3.7370
O4	2.4370	1.2198	3.0078		3.1179	3.1179	2.0272
H5	1.0911	2.1220	2.3615	3.1179		1.7632	2.4887
H6	1.0911	2.1220	2.3615	3.1179	1.7632		2.4887
H7	2.1904	1.1052	3.7370	2.0272	2.4887	2.4887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.970	C1	C2	H7	112.740
C2	C1	Cl3	113.880	C2	C1	H5	108.142
C2	C1	H6	108.142	Cl3	C1	H5	109.351
Cl3	C1	H6	109.351	O4	C2	H7	121.290
H5	C1	H6	107.797

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)