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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	-190.201056
Energy at 298.15K
HF Energy	-189.556897
Nuclear repulsion energy	87.011542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3092	3000
2	A₁	2247	2180
3	A₁	1721	1670
4	A₁	1468	1424
5	A₁	891	864
6	B₁	979	950
7	B₁	596	579
8	B₁	172	167
9	B₂	3184	3089
10	B₂	1041	1010
11	B₂	416	403
12	B₂	242i	235i

Atom	y (Å)	z (Å)
C1	0.000	-1.908
C2	0.000	-0.565
C3	0.000	0.733
O4	0.000	1.926
H5	0.936	-2.485
H6	-0.936	-2.485

	C1	C2	C3	O4	H5	H6
C1		1.3428	2.6411	3.8332	1.0993	1.0993
C2	1.3428		1.2984	2.4904	2.1356	2.1356
C3	2.6411	1.2984		1.1921	3.3513	3.3513
O4	3.8332	2.4904	1.1921		4.5082	4.5082
H5	1.0993	2.1356	3.3513	4.5082		1.8716
H6	1.0993	2.1356	3.3513	4.5082	1.8716

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.650
C2	C1	H6	121.650	C2	C3	O4	180.000
H5	C1	H6	116.700

	hartrees
Energy at 0K	-190.205444
Energy at 298.15K
HF Energy	-189.556847
Nuclear repulsion energy	87.423763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3201	3106
2	A'	3109	3016
3	A'	2097	2034
4	A'	1672	1622
5	A'	1465	1421
6	A'	1060	1028
7	A'	922	894
8	A'	500	485
9	A'	204	198
10	A"	989	960
11	A"	702	681
12	A"	272	264

Atom	x (Å)	y (Å)
C1	0.180	-1.809
C2	-0.414	-0.589
C3	0.000	0.687
O4	0.070	1.866
H5	1.270	-1.945
H6	-0.429	-2.722

	C1	C2	C3	O4	H5	H6
C1		1.3565	2.5026	3.6770	1.0992	1.0971
C2	1.3565		1.3417	2.5028	2.1621	2.1326
C3	2.5026	1.3417		1.1813	2.9227	3.4358
O4	3.6770	2.5028	1.1813		3.9958	4.6152
H5	1.0992	2.1621	2.9227	3.9958		1.8686
H6	1.0971	2.1326	3.4358	4.6152	1.8686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	136.101	C2	C1	H5	123.049
C2	C1	H6	120.354	C2	C3	O4	165.460
H5	C1	H6	116.596

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)