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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	-190.382332
Energy at 298.15K
HF Energy	-189.609813
Nuclear repulsion energy	89.007802

Atom	y (Å)	z (Å)
C1	0.000	-1.865
C2	0.000	-0.553
C3	0.000	0.720
O4	0.000	1.881
H5	0.919	-2.433
H6	-0.919	-2.433

	C1	C2	C3	O4	H5	H6
C1		1.3116	2.5848	3.7456	1.0806	1.0806
C2	1.3116		1.2732	2.4340	2.0925	2.0925
C3	2.5848	1.2732		1.1608	3.2843	3.2843
O4	3.7456	2.4340	1.1608		4.4107	4.4107
H5	1.0806	2.0925	3.2843	4.4107		1.8383
H6	1.0806	2.0925	3.2843	4.4107	1.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.726
C2	C1	H6	121.726	C2	C3	O4	180.000
H5	C1	H6	116.549

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=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	-190.383399
Energy at 298.15K
HF Energy	-189.609730
Nuclear repulsion energy	89.231117

Atom	x (Å)	y (Å)
C1	0.909	-1.581
C2	0.000	-0.627
C3	-0.309	0.627
O4	-0.774	1.685
H5	1.968	-1.368
H6	0.625	-2.623

	C1	C2	C3	O4	H5	H6
C1		1.3176	2.5219	3.6739	1.0805	1.0793
C2	1.3176		1.2918	2.4378	2.1026	2.0913
C3	2.5219	1.2918		1.1552	3.0270	3.3816
O4	3.6739	2.4378	1.1552		4.1030	4.5290
H5	1.0805	2.1026	3.0270	4.1030		1.8378
H6	1.0793	2.0913	3.3816	4.5290	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.228	C2	C1	H5	122.196
C2	C1	H6	121.181	C2	C3	O4	170.075
H5	C1	H6	116.624

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)