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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	-612.715502
Energy at 298.15K
HF Energy	-611.906050
Nuclear repulsion energy	142.869932

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.687	0.138
C2	1.158	-0.311	0.223
Cl3	-1.537	-0.174	-0.082
O4	2.254	-0.082	-0.235
H5	-0.046	1.249	1.070
H6	0.175	1.365	-0.696
H7	0.922	-1.255	0.746

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5173	1.7903	2.3937	1.0905	1.0864	2.2264
C2	1.5173		2.7155	1.2092	2.1444	2.1489	1.1045
Cl3	1.7903	2.7155		3.7948	2.3614	2.3823	2.8111
O4	2.3937	1.2092	3.7948		2.9597	2.5743	2.0268
H5	1.0905	2.1444	2.3614	2.9597		1.7836	2.7038
H6	1.0864	2.1489	2.3823	2.5743	1.7836		3.0820
H7	2.2264	1.1045	2.8111	2.0268	2.7038	3.0820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.387	C1	C2	H7	115.342
C2	C1	Cl3	110.095	C2	C1	H5	109.547
C2	C1	H6	110.138	Cl3	C1	H5	107.622
Cl3	C1	H6	109.367	O4	C2	H7	122.264
H5	C1	H6	110.033

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD(T)/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-612.713684
Energy at 298.15K	-612.717117
HF Energy	-611.903389
Nuclear repulsion energy	146.739876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3067	2909
2	A'	2915	2765
3	A'	1805	1712
4	A'	1447	1372
5	A'	1408	1336
6	A'	1309	1241
7	A'	956	907
8	A'	776	736
9	A'	636	603
10	A'	210	200
11	A"	3118	2958
12	A"	1208	1146
13	A"	1032	979
14	A"	695	659
15	A"	157	149

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.365	0.267	0.000
Cl3	-1.344	-0.232	0.000
O4	1.579	-0.919	0.000
H5	-0.080	1.563	0.883
H6	-0.080	1.563	-0.883
H7	2.191	1.007	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5155	1.7739	2.4283	1.0915	1.0915	2.1922
C2	1.5155		2.7548	1.2057	2.1319	2.1319	1.1085
Cl3	1.7739	2.7548		3.0028	2.3660	2.3660	3.7456
O4	2.4283	1.2057	3.0028		3.1130	3.1130	2.0210
H5	1.0915	2.1319	2.3660	3.1130		1.7655	2.4987
H6	1.0915	2.1319	2.3660	3.1130	1.7655		2.4987
H7	2.1922	1.1085	3.7456	2.0210	2.4987	2.4987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.965	C1	C2	H7	112.401
C2	C1	Cl3	113.517	C2	C1	H5	108.630
C2	C1	H6	108.630	Cl3	C1	H5	108.987
Cl3	C1	H6	108.987	O4	C2	H7	121.634
H5	C1	H6	107.946

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)