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	hartrees
Energy at 0K	-190.363245
Energy at 298.15K	-190.357680
HF Energy	-189.536255
Nuclear repulsion energy	89.449875

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'	3359	3359	12.81	112.76	0.73	0.84
2	A'	3281	3281	32.19	145.71	0.11	0.20
3	A'	2451	2451	1734.01	68.46	0.36	0.53
4	A'	1954	1954	33.81	8.78	0.29	0.45
5	A'	1609	1609	4.20	15.54	0.55	0.71
6	A'	1153	1153	16.12	1.63	0.17	0.30
7	A'	1010	1010	4.04	48.59	0.25	0.40
8	A'	551	551	36.16	4.23	0.66	0.80
9	A'	59	59	28.05	2.82	0.72	0.84
10	A"	1143	1143	20.32	1.87	0.75	0.86
11	A"	743	743	42.56	4.98	0.75	0.86
12	A"	256	256	0.25	7.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.620	-1.734
C2	0.000	-0.581
C3	-0.216	0.681
O4	-0.526	1.786
H5	1.699	-1.812
H6	0.081	-2.671

	C1	C2	C3	O4	H5	H6
C1		1.3089	2.5549	3.7014	1.0820	1.0810
C2	1.3089		1.2799	2.4245	2.0981	2.0912
C3	2.5549	1.2799		1.1479	3.1430	3.3643
O4	3.7014	2.4245	1.1479		4.2300	4.4976
H5	1.0820	2.0981	3.1430	4.2300		1.8322
H6	1.0810	2.0912	3.3643	4.4976	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	161.429	C2	C1	H5	122.407
C2	C1	H6	121.802	C2	C3	O4	174.041
H5	C1	H6	115.791

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CBS-Q

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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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)