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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	-612.415934
Energy at 298.15K	-612.419218
HF Energy	-611.814185
Nuclear repulsion energy	142.850389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3042	0.45
2	A	3172	2964	8.28
3	A	3055	2855	61.47
4	A	1794	1677	86.06
5	A	1508	1409	10.01
6	A	1449	1354	5.65
7	A	1329	1242	22.95
8	A	1231	1150	2.63
9	A	1087	1016	33.33
10	A	1065	996	0.92
11	A	854	798	27.19
12	A	730	682	7.04
13	A	468	438	8.97
14	A	286	267	11.33
15	A	47	44	15.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.651	0.115
C2	1.153	-0.351	0.148
Cl3	-1.553	-0.156	-0.064
O4	2.289	-0.043	-0.166
H5	0.010	1.210	1.048
H6	0.170	1.340	-0.710
H7	0.890	-1.362	0.498

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5142	1.7744	2.3913	1.0884	1.0853	2.2269
C2	1.5142		2.7210	1.2185	2.1337	2.1353	1.1016
Cl3	1.7744	2.7210		3.8450	2.3548	2.3712	2.7822
O4	2.3913	1.2185	3.8450		2.8699	2.5876	2.0343
H5	1.0884	2.1337	2.3548	2.8699		1.7700	2.7735
H6	1.0853	2.1353	2.3712	2.5876	1.7700		3.0458
H7	2.2269	1.1016	2.7822	2.0343	2.7735	3.0458

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G**

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	121.731	C1	C2	H7	115.815
C2	C1	Cl3	111.417	C2	C1	H5	109.041
C2	C1	H6	109.350	Cl3	C1	H5	108.289
Cl3	C1	H6	109.663	O4	C2	H7	122.434
H5	C1	H6	109.039

	hartrees
Energy at 0K	-612.414826
Energy at 298.15K	-612.418318
HF Energy	-611.811859
Nuclear repulsion energy	147.056915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2944	15.65
2	A'	3014	2816	95.91
3	A'	1811	1692	79.91
4	A'	1502	1403	18.54
5	A'	1445	1350	12.79
6	A'	1366	1276	20.79
7	A'	990	925	5.31
8	A'	803	750	8.92
9	A'	658	615	37.14
10	A'	222	207	2.79
11	A"	3215	3004	1.38
12	A"	1247	1166	2.50
13	A"	1073	1003	1.16
14	A"	720	672	1.49
15	A"	161	150	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.924	0.000
C2	1.359	0.263	0.000
Cl3	-1.338	-0.222	0.000
O4	1.569	-0.934	0.000
H5	-0.073	1.563	0.879
H6	-0.073	1.563	-0.879
H7	2.184	0.998	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5111	1.7613	2.4315	1.0895	1.0895	2.1856
C2	1.5111		2.7404	1.2158	2.1241	2.1241	1.1048
Cl3	1.7613	2.7404		2.9927	2.3577	2.3577	3.7275
O4	2.4315	1.2158	2.9927		3.1149	3.1149	2.0279
H5	1.0895	2.1241	2.3577	3.1149		1.7585	2.4873
H6	1.0895	2.1241	2.3577	3.1149	1.7585		2.4873
H7	2.1856	1.1048	3.7275	2.0279	2.4873	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.829	C1	C2	H7	112.417
C2	C1	Cl3	113.526	C2	C1	H5	108.443
C2	C1	H6	108.443	Cl3	C1	H5	109.322
Cl3	C1	H6	109.322	O4	C2	H7	121.753
H5	C1	H6	107.616

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)