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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	-613.121781
Energy at 298.15K
HF Energy	-613.121781
Nuclear repulsion energy	142.729279

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	0.639	0.063
C2	1.159	-0.368	0.074
Cl3	-1.567	-0.148	-0.034
O4	2.304	-0.028	-0.087
H5	0.067	1.226	0.986
H6	0.147	1.316	-0.785
H7	0.874	-1.425	0.252

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5144	1.7809	2.3766	1.0940	1.0918	2.2383
C2	1.5144		2.7369	1.2050	2.1363	2.1439	1.1089
Cl3	1.7809	2.7369		3.8730	2.3657	2.3759	2.7695
O4	2.3766	1.2050	3.8730		2.7798	2.6353	2.0272
H5	1.0940	2.1363	2.3657	2.7798		1.7748	2.8661
H6	1.0918	2.1439	2.3759	2.6353	1.7748		3.0189
H7	2.2383	1.1089	2.7695	2.0272	2.8661	3.0189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.420	C1	C2	H7	116.282
C2	C1	Cl3	112.054	C2	C1	H5	108.903
C2	C1	H6	109.631	Cl3	C1	H5	108.370
Cl3	C1	H6	109.234	O4	C2	H7	122.292
H5	C1	H6	108.578

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/6-31+G**

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	-613.119897
Energy at 298.15K
HF Energy	-613.119897
Nuclear repulsion energy	146.879080

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.913	0.000
C2	1.363	0.266	0.000
Cl3	-1.348	-0.229	0.000
O4	1.590	-0.914	0.000
H5	-0.076	1.558	0.882
H6	-0.076	1.558	-0.882
H7	2.185	1.016	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5082	1.7673	2.4215	1.0958	1.0958	2.1879
C2	1.5082		2.7560	1.2019	2.1255	2.1255	1.1130
Cl3	1.7673	2.7560		3.0167	2.3648	2.3648	3.7469
O4	2.4215	1.2019	3.0167		3.1088	3.1088	2.0197
H5	1.0958	2.1255	2.3648	3.1088		1.7650	2.4877
H6	1.0958	2.1255	2.3648	3.1088	1.7650		2.4877
H7	2.1879	1.1130	3.7469	2.0197	2.4877	2.4877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.266	C1	C2	H7	112.289
C2	C1	Cl3	114.349	C2	C1	H5	108.383
C2	C1	H6	108.383	Cl3	C1	H5	109.108
Cl3	C1	H6	109.108	O4	C2	H7	121.444
H5	C1	H6	107.279

Number	Element	Mulliken
1	C	-0.447
2	C	0.138
3	Cl	-0.005
4	O	-0.334
5	H	0.243
6	H	0.244
7	H	0.160

	x	y	z	Total
	-0.886	0.467	0.455	1.100
CHELPG
AIM
ESP

	x	y	z
x	7.516	0.554	-0.108
y	0.554	5.142	-0.088
z	-0.108	-0.088	3.949

<r²>	124.199
(<r²>)^1/2	11.144

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)