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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	-612.596563
Energy at 298.15K	-612.599917
HF Energy	-611.874935
Nuclear repulsion energy	143.290581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3049	1.05
2	A	3127	2966	9.66
3	A	2998	2844	70.82
4	A	1789	1697	102.65
5	A	1472	1396	7.72
6	A	1438	1364	7.26
7	A	1317	1249	22.18
8	A	1219	1156	6.75
9	A	1082	1027	30.65
10	A	1057	1003	1.81
11	A	859	815	18.07
12	A	734	697	11.97
13	A	470	446	9.96
14	A	299	283	8.50
15	A	69	65	12.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.685	0.144
C2	1.158	-0.297	0.245
Cl3	-1.527	-0.177	-0.088
O4	2.238	-0.089	-0.256
H5	-0.060	1.251	1.076
H6	0.180	1.361	-0.692
H7	0.943	-1.211	0.832

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5162	1.7758	2.3952	1.0924	1.0886	2.2239
C2	1.5162		2.7085	1.2090	2.1378	2.1408	1.1073
Cl3	1.7758	2.7085		3.7704	2.3553	2.3763	2.8316
O4	2.3952	1.2090	3.7704		2.9757	2.5552	2.0296
H5	1.0924	2.1378	2.3553	2.9757		1.7876	2.6702
H6	1.0886	2.1408	2.3763	2.5552	1.7876		3.0854
H7	2.2239	1.1073	2.8316	2.0296	2.6702	3.0854

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G**

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	122.625	C1	C2	H7	115.036
C2	C1	Cl3	110.477	C2	C1	H5	108.995
C2	C1	H6	109.452	Cl3	C1	H5	108.026
Cl3	C1	H6	109.777	O4	C2	H7	122.327
H5	C1	H6	110.095

	hartrees
Energy at 0K	-612.595288
Energy at 298.15K	-612.598779
HF Energy	-611.872646
Nuclear repulsion energy	147.024726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2950	18.86
2	A'	2953	2801	109.22
3	A'	1808	1715	98.10
4	A'	1460	1385	19.05
5	A'	1423	1350	11.69
6	A'	1347	1278	27.86
7	A'	979	929	4.65
8	A'	798	757	9.79
9	A'	657	623	38.49
10	A'	219	208	2.62
11	A"	3169	3006	1.69
12	A"	1234	1171	4.91
13	A"	1062	1008	1.00
14	A"	703	667	1.54
15	A"	165	156	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.920	0.000
C2	1.363	0.256	0.000
Cl3	-1.343	-0.219	0.000
O4	1.575	-0.930	0.000
H5	-0.067	1.559	0.885
H6	-0.067	1.559	-0.885
H7	2.188	1.000	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5156	1.7609	2.4296	1.0934	1.0934	2.1899
C2	1.5156		2.7473	1.2054	2.1265	2.1265	1.1111
Cl3	1.7609	2.7473		3.0035	2.3609	2.3609	3.7359
O4	2.4296	1.2054	3.0035		3.1102	3.1102	2.0252
H5	1.0934	2.1265	2.3609	3.1102		1.7690	2.4859
H6	1.0934	2.1265	2.3609	3.1102	1.7690		2.4859
H7	2.1899	1.1111	3.7359	2.0252	2.4859	2.4859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.100	C1	C2	H7	112.042
C2	C1	Cl3	113.746	C2	C1	H5	108.097
C2	C1	H6	108.097	Cl3	C1	H5	109.373
Cl3	C1	H6	109.373	O4	C2	H7	121.858
H5	C1	H6	107.993

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)