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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	-609.143175
Energy at 298.15K	-609.146417
HF Energy	-608.762340
Nuclear repulsion energy	138.709197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3098	0.46
2	A	3113	3017	2.68
3	A	2982	2890	60.26
4	A	1673	1621	56.89
5	A	1514	1467	10.79
6	A	1450	1405	3.28
7	A	1275	1236	14.67
8	A	1189	1153	8.05
9	A	1018	987	18.97
10	A	1001	970	15.48
11	A	807	782	3.79
12	A	654	634	23.46
13	A	439	426	10.67
14	A	285	277	7.92
15	A	76	74	11.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.060	0.777	0.105
C2	1.191	-0.230	0.324
Cl3	-1.571	-0.209	-0.084
O4	2.265	-0.188	-0.298
H5	-0.093	1.425	0.972
H6	0.207	1.344	-0.815
H7	0.968	-0.993	1.088

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5296	1.9157	2.4398	1.0933	1.0906	2.2188
C2	1.5296		2.7916	1.2415	2.1924	2.1773	1.1029
Cl3	1.9157	2.7916		3.8415	2.4438	2.4715	2.9039
O4	2.4398	1.2415	3.8415		3.1260	2.6166	2.0618
H5	1.0933	2.1924	2.4438	3.1260		1.8143	2.6426
H6	1.0906	2.1773	2.4715	2.6166	1.8143		3.1082
H7	2.2188	1.1029	2.9039	2.0618	2.6426	3.1082

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/3-21G

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	123.057	C1	C2	H7	113.899
C2	C1	Cl3	107.716	C2	C1	H5	112.347
C2	C1	H6	111.290	Cl3	C1	H5	105.324
Cl3	C1	H6	107.396	O4	C2	H7	123.044
H5	C1	H6	112.354

	hartrees
Energy at 0K	-609.142531
Energy at 298.15K	-609.145914
HF Energy	-608.760706
Nuclear repulsion energy	142.818621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2999	5.44
2	A'	2928	2838	79.20
3	A'	1690	1638	43.94
4	A'	1513	1466	25.01
5	A'	1440	1395	12.99
6	A'	1292	1253	16.62
7	A'	909	881	8.60
8	A'	738	716	2.75
9	A'	574	557	34.95
10	A'	217	210	1.82
11	A"	3155	3058	0.50
12	A"	1222	1184	1.95
13	A"	1023	992	0.54
14	A"	734	711	4.42
15	A"	154	149	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.997	0.000
C2	1.384	0.346	0.000
Cl3	-1.361	-0.318	0.000
O4	1.618	-0.870	0.000
H5	-0.146	1.605	0.899
H6	-0.146	1.605	-0.899
H7	2.190	1.104	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5296	1.8931	2.4705	1.0947	1.0947	2.1930
C2	1.5296		2.8242	1.2378	2.1758	2.1758	1.1073
Cl3	1.8931	2.8242		3.0296	2.4460	2.4460	3.8259
O4	2.4705	1.2378	3.0296		3.1690	3.1690	2.0555
H5	1.0947	2.1758	2.4460	3.1690		1.7978	2.5529
H6	1.0947	2.1758	2.4460	3.1690	1.7978		2.5529
H7	2.1930	1.1073	3.8259	2.0555	2.5529	2.5529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.111	C1	C2	H7	111.536
C2	C1	Cl3	110.759	C2	C1	H5	110.924
C2	C1	H6	110.924	Cl3	C1	H5	106.842
Cl3	C1	H6	106.842	O4	C2	H7	122.353
H5	C1	H6	110.396

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)