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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	-190.308640
Energy at 298.15K
HF Energy	-189.609084
Nuclear repulsion energy	88.668949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	19.17
2	A₁	2359	2359	1025.77
3	A₁	1824	1824	48.05
4	A₁	1505	1505	2.53
5	A₁	937	937	2.83
6	B₁	1020	1020	26.18
7	B₁	639	639	17.94
8	B₁	209	209	0.36
9	B₂	3223	3223	3.25
10	B₂	1078	1078	3.01
11	B₂	452	452	7.92
12	B₂	161i	161i	14.96

Atom	y (Å)	z (Å)
C1	0.000	-1.872
C2	0.000	-0.555
C3	0.000	0.723
O4	0.000	1.888
H5	0.922	-2.441
H6	-0.922	-2.441

	C1	C2	C3	O4	H5	H6
C1		1.3167	2.5943	3.7602	1.0838	1.0838
C2	1.3167		1.2776	2.4435	2.0993	2.0993
C3	2.5943	1.2776		1.1659	3.2952	3.2952
O4	3.7602	2.4435	1.1659		4.4265	4.4265
H5	1.0838	2.0993	3.2952	4.4265		1.8448
H6	1.0838	2.0993	3.2952	4.4265	1.8448

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3/daug-cc-pVTZ

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	121.675
C2	C1	H6	121.675	C2	C3	O4	180.000
H5	C1	H6	116.650

	hartrees
Energy at 0K	-190.310005
Energy at 298.15K
HF Energy	-189.608841
Nuclear repulsion energy	88.939079

Atom	x (Å)	y (Å)
C1	0.998	-1.521
C2	0.000	-0.650
C3	-0.338	0.608
O4	-0.851	1.647
H5	2.037	-1.213
H6	0.807	-2.586

	C1	C2	C3	O4	H5	H6
C1		1.3246	2.5134	3.6679	1.0838	1.0824
C2	1.3246		1.3027	2.4494	2.1138	2.0976
C3	2.5134	1.3027		1.1585	2.9930	3.3933
O4	3.6679	2.4494	1.1585		4.0647	4.5461
H5	1.0838	2.1138	2.9930	4.0647		1.8437
H6	1.0824	2.0976	3.3933	4.5461	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	146.121	C2	C1	H5	122.408
C2	C1	H6	120.926	C2	C3	O4	168.724
H5	C1	H6	116.666

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)