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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS (bent)	¹A^'

	hartrees
Energy at 0K	-187.886123
Energy at 298.15K
HF Energy	-187.786927
Nuclear repulsion energy	86.418728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3343	3343	2.43	93.31	0.13	0.23
2	A₁	2373	2373	336.64	14.77	0.33	0.50
3	A₁	1829	1829	11.50	3.32	0.71	0.83
4	A₁	1618	1618	1.09	25.36	0.66	0.80
5	A₁	936	936	0.20	24.70	0.30	0.46
6	B₁	1016	1016	10.49	0.01	0.75	0.86
7	B₁	614	614	6.03	2.18	0.75	0.86
8	B₁	227	227	0.01	1.80	0.75	0.86
9	B₂	3472	3472	0.86	70.67	0.75	0.86
10	B₂	1148	1148	1.56	0.00	0.75	0.86
11	B₂	357	357	6.13	0.47	0.75	0.86
12	B₂	149i	149i	10.97	0.34	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.902
C2	0.000	-0.575
C3	0.000	0.713
O4	0.000	1.948
H5	0.929	-2.502
H6	-0.929	-2.502

	C1	C2	C3	O4	H5	H6
C1		1.3269	2.6143	3.8498	1.1063	1.1063
C2	1.3269		1.2874	2.5229	2.1394	2.1394
C3	2.6143	1.2874		1.2355	3.3461	3.3461
O4	3.8498	2.5229	1.2355		4.5460	4.5460
H5	1.1063	2.1394	3.3461	4.5460		1.8587
H6	1.1063	2.1394	3.3461	4.5460	1.8587

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	122.852
C2	C1	H6	122.852	C2	C3	O4	180.000
H5	C1	H6	114.295

	hartrees
Energy at 0K	-187.887450
Energy at 298.15K
HF Energy	-187.784666
Nuclear repulsion energy	86.431958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3498	3498	0.82	63.82	0.69	0.82
2	A'	3359	3359	5.20	74.00	0.13	0.23
3	A'	2212	2212	252.91	21.24	0.34	0.51
4	A'	1798	1798	27.33	1.97	0.67	0.80
5	A'	1604	1604	3.27	25.49	0.64	0.78
6	A'	1130	1130	11.09	1.54	0.18	0.31
7	A'	942	942	1.23	19.76	0.22	0.36
8	A'	408	408	5.93	2.22	0.63	0.77
9	A'	187	187	11.21	2.62	0.75	0.86
10	A"	1008	1008	12.11	0.16	0.75	0.86
11	A"	710	710	2.47	3.37	0.75	0.86
12	A"	254	254	1.15	2.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.989	-1.569
C2	0.000	-0.667
C3	-0.285	0.627
O4	-0.883	1.702
H5	2.062	-1.305
H6	0.781	-2.652

	C1	C2	C3	O4	H5	H6
C1		1.3385	2.5388	3.7685	1.1056	1.1029
C2	1.3385		1.3248	2.5278	2.1588	2.1334
C3	2.5388	1.3248		1.2298	3.0403	3.4481
O4	3.7685	2.5278	1.2298		4.2090	4.6610
H5	1.1056	2.1588	3.0403	4.2090		1.8593
H6	1.1029	2.1334	3.4481	4.6610	1.8593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.818	C2	C1	H5	123.800
C2	C1	H6	121.520	C2	C3	O4	163.356
H5	C1	H6	114.680

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)