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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	-190.173093
Energy at 298.15K
HF Energy	-189.542145
Nuclear repulsion energy	87.515366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3150	3150
2	A₁	2278	2278
3	A₁	1749	1749
4	A₁	1515	1515
5	A₁	907	907
6	B₁	988	988
7	B₁	649	649
8	B₁	216	216
9	B₂	3232	3232
10	B₂	1081	1081
11	B₂	425	425
12	B₂	150i	150i

Atom	y (Å)	z (Å)
C1	0.000	-1.894
C2	0.000	-0.563
C3	0.000	0.723
O4	0.000	1.917
H5	0.923	-2.467
H6	-0.923	-2.467

	C1	C2	C3	O4	H5	H6
C1		1.3313	2.6175	3.8112	1.0867	1.0867
C2	1.3313		1.2862	2.4799	2.1165	2.1165
C3	2.6175	1.2862		1.1938	3.3216	3.3216
O4	3.8112	2.4799	1.1938		4.4806	4.4806
H5	1.0867	2.1165	3.3216	4.4806		1.8465
H6	1.0867	2.1165	3.3216	4.4806	1.8465

All results from a given calculation for C₃H₂O (Propadienal)

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

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	121.834
C2	C1	H6	121.834	C2	C3	O4	180.000
H5	C1	H6	116.332

	hartrees
Energy at 0K	-190.176065
Energy at 298.15K
HF Energy	-189.539903
Nuclear repulsion energy	87.835211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3259
2	A'	3167	3167
3	A'	2131	2131
4	A'	1706	1706
5	A'	1514	1514
6	A'	1093	1093
7	A'	937	937
8	A'	489	489
9	A'	203	203
10	A"	991	991
11	A"	694	694
12	A"	266	266

Atom	x (Å)	y (Å)
C1	0.191	-1.805
C2	-0.384	-0.588
C3	0.000	0.682
O4	0.039	1.865
H5	1.266	-1.955
H6	-0.419	-2.701

	C1	C2	C3	O4	H5	H6
C1		1.3454	2.4943	3.6734	1.0863	1.0839
C2	1.3454		1.3274	2.4901	2.1432	2.1130
C3	2.4943	1.3274		1.1839	2.9259	3.4092
O4	3.6734	2.4901	1.1839		4.0131	4.5896
H5	1.0863	2.1432	2.9259	4.0131		1.8430
H6	1.0839	2.1130	3.4092	4.5896	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	137.884	C2	C1	H5	123.258
C2	C1	H6	120.494	C2	C3	O4	165.075
H5	C1	H6	116.248

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)