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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	-612.458432
Energy at 298.15K	-612.461769
HF Energy	-611.844278
Nuclear repulsion energy	142.503461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3058	1.55
2	A	3113	2978	9.17
3	A	3000	2870	65.66
4	A	1872	1791	119.68
5	A	1462	1399	8.30
6	A	1426	1364	7.25
7	A	1286	1230	18.93
8	A	1197	1145	6.38
9	A	1078	1031	24.93
10	A	1038	993	1.87
11	A	850	813	17.95
12	A	727	696	12.06
13	A	468	448	10.60
14	A	294	281	9.26
15	A	72	69	11.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.691	0.143
C2	1.169	-0.299	0.244
Cl3	-1.537	-0.179	-0.088
O4	2.246	-0.091	-0.256
H5	-0.062	1.268	1.081
H6	0.181	1.376	-0.701
H7	0.948	-1.224	0.831

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5249	1.7917	2.4003	1.1035	1.0999	2.2391
C2	1.5249		2.7283	1.2062	2.1606	2.1617	1.1177
Cl3	1.7917	2.7283		3.7879	2.3736	2.3963	2.8475
O4	2.4003	1.2062	3.7879		2.9941	2.5727	2.0373
H5	1.1035	2.1606	2.3736	2.9941		1.8012	2.7004
H6	1.0999	2.1617	2.3963	2.5727	1.8012		3.1134
H7	2.2391	1.1177	2.8475	2.0373	2.7004	3.1134

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCD/cc-pVDZ

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	122.583	C1	C2	H7	114.968
C2	C1	Cl3	110.435	C2	C1	H5	109.533
C2	C1	H6	109.827	Cl3	C1	H5	107.758
Cl3	C1	H6	109.602	O4	C2	H7	122.442
H5	C1	H6	109.654

	hartrees
Energy at 0K	-612.457154
Energy at 298.15K	-612.460638
HF Energy	-611.842064
Nuclear repulsion energy	146.280627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2964	17.76
2	A'	2957	2829	99.19
3	A'	1889	1807	112.03
4	A'	1453	1390	18.93
5	A'	1424	1362	15.52
6	A'	1332	1274	15.92
7	A'	976	934	5.09
8	A'	794	760	6.36
9	A'	648	620	40.56
10	A'	218	209	2.65
11	A"	3156	3019	2.86
12	A"	1217	1164	2.12
13	A"	1048	1002	0.66
14	A"	708	678	0.94
15	A"	167	160	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.927	0.000
C2	1.371	0.263	0.000
Cl3	-1.349	-0.231	0.000
O4	1.582	-0.921	0.000
H5	-0.079	1.574	0.891
H6	-0.079	1.574	-0.891
H7	2.205	1.013	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5235	1.7780	2.4329	1.1042	1.1042	2.2064
C2	1.5235		2.7644	1.2031	2.1488	2.1488	1.1212
Cl3	1.7780	2.7644		3.0104	2.3803	2.3803	3.7649
O4	2.4329	1.2031	3.0104		3.1274	3.1274	2.0322
H5	1.1042	2.1488	2.3803	3.1274		1.7828	2.5152
H6	1.1042	2.1488	2.3803	3.1274	1.7828		2.5152
H7	2.2064	1.1212	3.7649	2.0322	2.5152	2.5152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.919	C1	C2	H7	112.184
C2	C1	Cl3	113.487	C2	C1	H5	108.664
C2	C1	H6	108.664	Cl3	C1	H5	109.101
Cl3	C1	H6	109.101	O4	C2	H7	121.897
H5	C1	H6	107.663

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)