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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	-190.257098
Energy at 298.15K
HF Energy	-189.584370
Nuclear repulsion energy	88.543170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	21.50
2	A₁	2389	2389	939.67
3	A₁	1837	1837	37.73
4	A₁	1509	1509	3.55
5	A₁	939	939	2.70
6	B₁	1010	1010	24.62
7	B₁	662	662	26.47
8	B₁	219	219	0.56
9	B₂	3230	3230	9.20
10	B₂	1080	1080	2.72
11	B₂	477	477	17.25
12	B₂	133i	133i	19.52

Atom	y (Å)	z (Å)
C1	0.000	-1.874
C2	0.000	-0.555
C3	0.000	0.725
O4	0.000	1.890
H5	0.925	-2.448
H6	-0.925	-2.448

	C1	C2	C3	O4	H5	H6
C1		1.3196	2.5993	3.7649	1.0884	1.0884
C2	1.3196		1.2797	2.4453	2.1069	2.1069
C3	2.5993	1.2797		1.1656	3.3048	3.3048
O4	3.7649	2.4453	1.1656		4.4358	4.4358
H5	1.0884	2.1069	3.3048	4.4358		1.8502
H6	1.0884	2.1069	3.3048	4.4358	1.8502

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/6-311G**

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	121.792
C2	C1	H6	121.792	C2	C3	O4	180.000
H5	C1	H6	116.415

	hartrees
Energy at 0K	-190.258304
Energy at 298.15K
HF Energy	-189.583429
Nuclear repulsion energy	88.815253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3241	8.57
2	A'	3159	3159	20.96
3	A'	2301	2301	1001.87
4	A'	1796	1796	8.34
5	A'	1514	1514	1.60
6	A'	1089	1089	25.62
7	A'	961	961	1.21
8	A'	517	517	14.38
9	A'	166	166	23.64
10	A"	1012	1012	26.62
11	A"	724	724	15.72
12	A"	273	273	2.90

Atom	x (Å)	y (Å)
C1	1.040	-1.489
C2	0.000	-0.661
C3	-0.356	0.598
O4	-0.883	1.628
H5	2.072	-1.143
H6	0.894	-2.566

	C1	C2	C3	O4	H5	H6
C1		1.3292	2.5108	3.6626	1.0887	1.0868
C2	1.3292		1.3084	2.4536	2.1270	2.1046
C3	2.5108	1.3084		1.1572	2.9874	3.4023
O4	3.6626	2.4536	1.1572		4.0509	4.5554
H5	1.0887	2.1270	2.9874	4.0509		1.8472
H6	1.0868	2.1046	3.4023	4.5554	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.336	C2	C1	H5	122.904
C2	C1	H6	120.859	C2	C3	O4	168.685
H5	C1	H6	116.237

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)