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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	-190.250155
Energy at 298.15K
HF Energy	-189.558178
Nuclear repulsion energy	88.932529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3181	14.63
2	A₁	2417	2417	909.89
3	A₁	1851	1851	30.46
4	A₁	1518	1518	3.76
5	A₁	950	950	3.27
6	B₁	1027	1027	23.27
7	B₁	669	669	21.37
8	B₁	227	227	0.08
9	B₂	3260	3260	5.11
10	B₂	1091	1091	1.59
11	B₂	476	476	13.71
12	B₂	151i	151i	13.84

Atom	y (Å)	z (Å)
C1	0.000	-1.864
C2	0.000	-0.553
C3	0.000	0.719
O4	0.000	1.883
H5	0.920	-2.438
H6	-0.920	-2.438

	C1	C2	C3	O4	H5	H6
C1		1.3113	2.5834	3.7470	1.0844	1.0844
C2	1.3113		1.2721	2.4357	2.0979	2.0979
C3	2.5834	1.2721		1.1635	3.2889	3.2889
O4	3.7470	2.4357	1.1635		4.4180	4.4180
H5	1.0844	2.0979	3.2889	4.4180		1.8398
H6	1.0844	2.0979	3.2889	4.4180	1.8398

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/6-31G(2df,p)

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	121.970
C2	C1	H6	121.970	C2	C3	O4	180.000
H5	C1	H6	116.060

	hartrees
Energy at 0K	-190.250873
Energy at 298.15K
HF Energy	-189.557838
Nuclear repulsion energy	89.104557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	4.97
2	A'	3187	3187	15.06
3	A'	2362	2362	942.84
4	A'	1834	1834	14.23
5	A'	1520	1520	2.16
6	A'	1099	1099	15.82
7	A'	967	967	1.75
8	A'	534	534	17.01
9	A'	157	157	17.44
10	A"	1035	1035	23.05
11	A"	725	725	17.56
12	A"	272	272	1.25

Atom	x (Å)	y (Å)
C1	0.840	-1.627
C2	0.000	-0.614
C3	-0.289	0.640
O4	-0.715	1.718
H5	1.916	-1.492
H6	0.490	-2.652

	C1	C2	C3	O4	H5	H6
C1		1.3166	2.5332	3.6892	1.0844	1.0832
C2	1.3166		1.2869	2.4390	2.1082	2.0964
C3	2.5332	1.2869		1.1589	3.0677	3.3833
O4	3.6892	2.4390	1.1589		4.1508	4.5332
H5	1.0844	2.1082	3.0677	4.1508		1.8385
H6	1.0832	2.0964	3.3833	4.5332	1.8385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	153.300	C2	C1	H5	122.519
C2	C1	H6	121.451	C2	C3	O4	171.409
H5	C1	H6	116.029

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)