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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	-190.126906
Energy at 298.15K
HF Energy	-189.531406
Nuclear repulsion energy	87.445936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3107	2980
2	A₁	2294	2201
3	A₁	1757	1686
4	A₁	1505	1444
5	A₁	912	875
6	B₁	986	946
7	B₁	608	583
8	B₁	213	204
9	B₂	3179	3049
10	B₂	1078	1034
11	B₂	403	387
12	B₂	173i	166i

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.563
C3	0.000	0.724
O4	0.000	1.918
H5	0.927	-2.475
H6	-0.927	-2.475

	C1	C2	C3	O4	H5	H6
C1		1.3310	2.6173	3.8115	1.0941	1.0941
C2	1.3310		1.2863	2.4805	2.1253	2.1253
C3	2.6173	1.2863		1.1942	3.3305	3.3305
O4	3.8115	2.4805	1.1942		4.4898	4.4898
H5	1.0941	2.1253	3.3305	4.4898		1.8532
H6	1.0941	2.1253	3.3305	4.4898	1.8532

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD(T)/6-31G*

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	122.121
C2	C1	H6	122.121	C2	C3	O4	180.000
H5	C1	H6	115.759

	hartrees
Energy at 0K	-190.129676
Energy at 298.15K
HF Energy	-189.529349
Nuclear repulsion energy	87.737653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3205	3075
2	A'	3123	2996
3	A'	2152	2065
4	A'	1712	1643
5	A'	1503	1442
6	A'	1086	1042
7	A'	939	900
8	A'	483	463
9	A'	202	194
10	A"	982	942
11	A"	693	665
12	A"	263	252

Atom	x (Å)	y (Å)
C1	0.195	-1.809
C2	-0.368	-0.589
C3	0.000	0.685
O4	0.023	1.870
H5	1.276	-1.974
H6	-0.424	-2.708

	C1	C2	C3	O4	H5	H6
C1		1.3440	2.5015	3.6828	1.0935	1.0915
C2	1.3440		1.3258	2.4895	2.1500	2.1199
C3	2.5015	1.3258		1.1851	2.9493	3.4192
O4	3.6828	2.4895	1.1851		4.0428	4.5995
H5	1.0935	2.1500	2.9493	4.0428		1.8518
H6	1.0915	2.1199	3.4192	4.5995	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	139.094	C2	C1	H5	123.460
C2	C1	H6	120.659	C2	C3	O4	165.000
H5	C1	H6	115.881

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)