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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	-190.207018
Energy at 298.15K
HF Energy	-189.615311
Nuclear repulsion energy	89.268656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3214	21.25
2	A₁	2414	2414	1254.81
3	A₁	1884	1884	44.92
4	A₁	1552	1552	2.39
5	A₁	966	966	3.38
6	B₁	1089	1089	23.76
7	B₁	688	688	30.80
8	B₁	227	227	0.61
9	B₂	3293	3293	3.78
10	B₂	1116	1116	3.83
11	B₂	504	504	16.45
12	B₂	86i	86i	18.40

Atom	y (Å)	z (Å)
C1	0.000	-1.858
C2	0.000	-0.552
C3	0.000	0.718
O4	0.000	1.876
H5	0.917	-2.426
H6	-0.917	-2.426

	C1	C2	C3	O4	H5	H6
C1		1.3061	2.5762	3.7340	1.0782	1.0782
C2	1.3061		1.2701	2.4279	2.0861	2.0861
C3	2.5762	1.2701		1.1578	3.2749	3.2749
O4	3.7340	2.4279	1.1578		4.3985	4.3985
H5	1.0782	2.0861	3.2749	4.3985		1.8330
H6	1.0782	2.0861	3.2749	4.3985	1.8330

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CID/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	121.783
C2	C1	H6	121.783	C2	C3	O4	180.000
H5	C1	H6	116.433

	hartrees
Energy at 0K	-190.207392
Energy at 298.15K
HF Energy	-189.615203
Nuclear repulsion energy	89.482446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3299	4.32
2	A'	3217	3217	22.22
3	A'	2341	2341	1317.41
4	A'	1863	1863	14.51
5	A'	1554	1554	1.29
6	A'	1118	1118	25.90
7	A'	985	985	2.11
8	A'	537	537	19.14
9	A'	124	124	29.59
10	A"	1093	1093	23.39
11	A"	727	727	23.02
12	A"	271	271	1.23

Atom	x (Å)	y (Å)
C1	0.898	-1.581
C2	0.000	-0.625
C3	-0.312	0.625
O4	-0.761	1.686
H5	1.957	-1.378
H6	0.611	-2.620

	C1	C2	C3	O4	H5	H6
C1		1.3117	2.5163	3.6640	1.0786	1.0771
C2	1.3117		1.2884	2.4329	2.0970	2.0859
C3	2.5163	1.2884		1.1518	3.0267	3.3732
O4	3.6640	2.4329	1.1518		4.0955	4.5186
H5	1.0786	2.0970	3.0267	4.0955		1.8312
H6	1.0771	2.0859	3.3732	4.5186	1.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	150.812	C2	C1	H5	122.334
C2	C1	H6	121.353	C2	C3	O4	171.091
H5	C1	H6	116.313

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)