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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.386476
Energy at 298.15K
HF Energy	-189.609331
Nuclear repulsion energy	88.814278

Atom	y (Å)	z (Å)
C1	0.000	-1.867
C2	0.000	-0.555
C3	0.000	0.719
O4	0.000	1.886
H5	0.920	-2.437
H6	-0.920	-2.437

	C1	C2	C3	O4	H5	H6
C1		1.3127	2.5865	3.7532	1.0821	1.0821
C2	1.3127		1.2739	2.4405	2.0951	2.0951
C3	2.5865	1.2739		1.1667	3.2875	3.2875
O4	3.7532	2.4405	1.1667		4.4196	4.4196
H5	1.0821	2.0951	3.2875	4.4196		1.8402
H6	1.0821	2.0951	3.2875	4.4196	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.757
C2	C1	H6	121.757	C2	C3	O4	180.000
H5	C1	H6	116.485

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

	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	-190.387495
Energy at 298.15K
HF Energy	-189.609210
Nuclear repulsion energy	89.029043

Atom	x (Å)	y (Å)
C1	0.912	-1.582
C2	0.000	-0.630
C3	-0.309	0.626
O4	-0.777	1.688
H5	1.972	-1.367
H6	0.632	-2.626

	C1	C2	C3	O4	H5	H6
C1		1.3189	2.5235	3.6811	1.0820	1.0808
C2	1.3189		1.2930	2.4448	2.1057	2.0940
C3	2.5235	1.2930		1.1609	3.0294	3.3854
O4	3.6811	2.4448	1.1609		4.1103	4.5386
H5	1.0820	2.1057	3.0294	4.1103		1.8393
H6	1.0808	2.0940	3.3854	4.5386	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.094	C2	C1	H5	122.263
C2	C1	H6	121.216	C2	C3	O4	170.072
H5	C1	H6	116.521

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)