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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	-612.568482
Energy at 298.15K	-612.571778
HF Energy	-611.831246
Nuclear repulsion energy	143.021854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3043	0.25
2	A	3131	2966	6.71
3	A	3011	2852	48.50
4	A	1840	1743	125.69
5	A	1483	1405	8.38
6	A	1436	1360	5.94
7	A	1293	1225	18.22
8	A	1207	1144	4.95
9	A	1071	1014	28.00
10	A	1047	992	2.10
11	A	840	796	22.32
12	A	724	686	12.07
13	A	464	440	10.13
14	A	289	274	10.14
15	A	58	55	14.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.681	0.137
C2	1.160	-0.316	0.213
Cl3	-1.538	-0.172	-0.081
O4	2.254	-0.076	-0.227
H5	-0.043	1.244	1.070
H6	0.172	1.364	-0.695
H7	0.919	-1.270	0.716

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5205	1.7854	2.3912	1.0915	1.0879	2.2272
C2	1.5205		2.7177	1.2036	2.1487	2.1513	1.1050
Cl3	1.7854	2.7177		3.7960	2.3584	2.3792	2.8065
O4	2.3912	1.2036	3.7960		2.9500	2.5749	2.0249
H5	1.0915	2.1487	2.3584	2.9500		1.7830	2.7146
H6	1.0879	2.1513	2.3792	2.5749	1.7830		3.0810
H7	2.2272	1.1050	2.8065	2.0249	2.7146	3.0810

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/6-31G(2df,p)

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	122.325	C1	C2	H7	115.136
C2	C1	Cl3	110.334	C2	C1	H5	109.607
C2	C1	H6	110.019	Cl3	C1	H5	107.675
Cl3	C1	H6	109.382	O4	C2	H7	122.531
H5	C1	H6	109.788

	hartrees
Energy at 0K	-612.567531
Energy at 298.15K	-612.571011
HF Energy	-611.829231
Nuclear repulsion energy	147.070764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2951	13.44
2	A'	2968	2812	80.24
3	A'	1857	1759	105.86
4	A'	1477	1399	17.92
5	A'	1432	1357	16.13
6	A'	1337	1267	15.16
7	A'	969	918	5.47
8	A'	790	749	7.46
9	A'	648	614	41.45
10	A'	217	206	2.92
11	A"	3170	3003	0.55
12	A"	1227	1163	1.40
13	A"	1054	999	0.74
14	A"	711	673	1.18
15	A"	168	159	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.928	0.000
C2	1.364	0.264	0.000
Cl3	-1.338	-0.231	0.000
O4	1.567	-0.920	0.000
H5	-0.083	1.566	0.883
H6	-0.083	1.566	-0.883
H7	2.193	1.000	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5176	1.7707	2.4233	1.0924	1.0924	2.1942
C2	1.5176		2.7475	1.2007	2.1378	2.1378	1.1086
Cl3	1.7707	2.7475		2.9864	2.3634	2.3634	3.7397
O4	2.4233	1.2007	2.9864		3.1117	3.1117	2.0190
H5	1.0924	2.1378	2.3634	3.1117		1.7661	2.5059
H6	1.0924	2.1378	2.3634	3.1117	1.7661		2.5059
H7	2.1942	1.1086	3.7397	2.0190	2.5059	2.5059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.725	C1	C2	H7	112.399
C2	C1	Cl3	113.121	C2	C1	H5	108.896
C2	C1	H6	108.896	Cl3	C1	H5	108.962
Cl3	C1	H6	108.962	O4	C2	H7	121.876
H5	C1	H6	107.873

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)