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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	-190.210820
Energy at 298.15K
HF Energy	-189.615226
Nuclear repulsion energy	89.214683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3212	21.85
2	A₁	2407	2407	1238.31
3	A₁	1877	1877	44.57
4	A₁	1551	1551	2.53
5	A₁	963	963	3.50
6	B₁	1088	1088	23.52
7	B₁	686	686	30.62
8	B₁	226	226	0.63
9	B₂	3290	3290	3.95
10	B₂	1115	1115	3.81
11	B₂	502	502	16.10
12	B₂	89i	89i	18.50

Atom	y (Å)	z (Å)
C1	0.000	-1.859
C2	0.000	-0.552
C3	0.000	0.718
O4	0.000	1.877
H5	0.917	-2.427
H6	-0.917	-2.427

	C1	C2	C3	O4	H5	H6
C1		1.3068	2.5772	3.7363	1.0784	1.0784
C2	1.3068		1.2704	2.4295	2.0869	2.0869
C3	2.5772	1.2704		1.1591	3.2761	3.2761
O4	3.7363	2.4295	1.1591		4.4009	4.4009
H5	1.0784	2.0869	3.2761	4.4009		1.8333
H6	1.0784	2.0869	3.2761	4.4009	1.8333

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CISD/Def2TZVPP

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	121.786
C2	C1	H6	121.786	C2	C3	O4	180.000
H5	C1	H6	116.428

	hartrees
Energy at 0K	-190.211242
Energy at 298.15K
HF Energy	-189.615095
Nuclear repulsion energy	89.436706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	4.47
2	A'	3215	3215	22.76
3	A'	2329	2329	1298.23
4	A'	1856	1856	13.56
5	A'	1553	1553	1.33
6	A'	1118	1118	26.73
7	A'	983	983	2.19
8	A'	537	537	19.05
9	A'	127	127	29.94
10	A"	1093	1093	23.15
11	A"	727	727	22.55
12	A"	272	272	1.36

Atom	x (Å)	y (Å)
C1	0.915	-1.570
C2	0.000	-0.629
C3	-0.318	0.621
O4	-0.775	1.679
H5	1.971	-1.350
H6	0.645	-2.613

	C1	C2	C3	O4	H5	H6
C1		1.3127	2.5143	3.6628	1.0787	1.0772
C2	1.3127		1.2898	2.4349	2.0984	2.0866
C3	2.5143	1.2898		1.1528	3.0200	3.3747
O4	3.6628	2.4349	1.1528		4.0882	4.5215
H5	1.0787	2.0984	3.0200	4.0882		1.8313
H6	1.0772	2.0866	3.3747	4.5215	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.071	C2	C1	H5	122.373
C2	C1	H6	121.321	C2	C3	O4	170.877
H5	C1	H6	116.305

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CISD/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)