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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	-190.316072
Energy at 298.15K
HF Energy	-189.608043
Nuclear repulsion energy	88.369240

Atom	y (Å)	z (Å)
C1	0.000	-1.876
C2	0.000	-0.557
C3	0.000	0.721
O4	0.000	1.896
H5	0.924	-2.446
H6	-0.924	-2.446

	C1	C2	C3	O4	H5	H6
C1		1.3189	2.5975	3.7724	1.0856	1.0856
C2	1.3189		1.2786	2.4535	2.1029	2.1029
C3	2.5975	1.2786		1.1749	3.2996	3.2996
O4	3.7724	2.4535	1.1749		4.4398	4.4398
H5	1.0856	2.1029	3.2996	4.4398		1.8477
H6	1.0856	2.1029	3.2996	4.4398	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.679
C2	C1	H6	121.679	C2	C3	O4	180.000
H5	C1	H6	116.641

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD/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	-190.317446
Energy at 298.15K
HF Energy	-189.607707
Nuclear repulsion energy	88.642453

Atom	x (Å)	y (Å)
C1	1.014	-1.513
C2	0.000	-0.657
C3	-0.343	0.603
O4	-0.865	1.647
H5	2.050	-1.190
H6	0.840	-2.583

	C1	C2	C3	O4	H5	H6
C1		1.3272	2.5133	3.6759	1.0856	1.0842
C2	1.3272		1.3053	2.4602	2.1185	2.1016
C3	2.5133	1.3053		1.1671	2.9898	3.3983
O4	3.6759	2.4602	1.1671		4.0672	4.5603
H5	1.0856	2.1185	2.9898	4.0672		1.8457
H6	1.0842	2.1016	3.3983	4.5603	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.390	C2	C1	H5	122.496
C2	C1	H6	120.946	C2	C3	O4	168.624
H5	C1	H6	116.558

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)