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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	-612.430238
Energy at 298.15K	-612.433553
HF Energy	-611.843329
Nuclear repulsion energy	142.433354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3057	0.72
2	A	3119	2971	8.33
3	A	2993	2851	74.76
4	A	1788	1703	99.65
5	A	1452	1383	9.28
6	A	1410	1343	5.23
7	A	1272	1211	17.67
8	A	1190	1133	6.01
9	A	1075	1024	28.00
10	A	1033	984	1.66
11	A	844	804	19.58
12	A	721	687	10.74
13	A	463	441	9.14
14	A	290	277	9.26
15	A	69	65	11.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.143
C2	1.162	-0.305	0.235
Cl3	-1.538	-0.176	-0.087
O4	2.257	-0.085	-0.247
H5	-0.056	1.257	1.084
H6	0.180	1.376	-0.696
H7	0.927	-1.244	0.795

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5220	1.7872	2.4062	1.1029	1.0993	2.2335
C2	1.5220		2.7224	1.2157	2.1555	2.1588	1.1179
Cl3	1.7872	2.7224		3.7989	2.3703	2.3940	2.8273
O4	2.4062	1.2157	3.7989		2.9871	2.5792	2.0481
H5	1.1029	2.1555	2.3703	2.9871		1.7991	2.7027
H6	1.0993	2.1588	2.3940	2.5792	1.7991		3.1059
H7	2.2335	1.1179	2.8273	2.0481	2.7027	3.1059

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/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	122.628	C1	C2	H7	114.700
C2	C1	Cl3	110.451	C2	C1	H5	109.362
C2	C1	H6	109.830	Cl3	C1	H5	107.839
Cl3	C1	H6	109.765	O4	C2	H7	122.665
H5	C1	H6	109.561

	hartrees
Energy at 0K	-612.429203
Energy at 298.15K	-612.432684
HF Energy	-611.841114
Nuclear repulsion energy	146.306690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2956	17.18
2	A'	2947	2807	114.66
3	A'	1808	1722	96.15
4	A'	1439	1370	21.60
5	A'	1409	1342	12.02
6	A'	1315	1252	18.74
7	A'	972	926	5.06
8	A'	791	753	8.85
9	A'	649	619	37.86
10	A'	215	205	2.52
11	A"	3168	3018	1.37
12	A"	1209	1152	2.27
13	A"	1041	992	0.82
14	A"	698	664	1.24
15	A"	175	167	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.928	0.000
C2	1.367	0.262	0.000
Cl3	-1.345	-0.227	0.000
O4	1.578	-0.931	0.000
H5	-0.076	1.576	0.890
H6	-0.076	1.576	-0.890
H7	2.199	1.015	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5204	1.7729	2.4385	1.1037	1.1037	2.2004
C2	1.5204		2.7561	1.2124	2.1444	2.1444	1.1216
Cl3	1.7729	2.7561		3.0068	2.3777	2.3777	3.7553
O4	2.4385	1.2124	3.0068		3.1324	3.1324	2.0431
H5	1.1037	2.1444	2.3777	3.1324		1.7809	2.5059
H6	1.1037	2.1444	2.3777	3.1324	1.7809		2.5059
H7	2.2004	1.1216	3.7553	2.0431	2.5059	2.5059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.967	C1	C2	H7	111.904
C2	C1	Cl3	113.405	C2	C1	H5	108.571
C2	C1	H6	108.571	Cl3	C1	H5	109.281
Cl3	C1	H6	109.281	O4	C2	H7	122.129
H5	C1	H6	107.566

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)