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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	-190.098770
Energy at 298.15K
HF Energy	-189.536006
Nuclear repulsion energy	87.719304

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	3172	2970	27.74	185.26	0.11	0.20
2	A₁	2340	2191	650.62	32.46	0.33	0.50
3	A₁	1792	1679	10.40	13.07	0.38	0.55
4	A₁	1530	1433	6.34	19.00	0.50	0.67
5	A₁	924	866	2.49	36.35	0.28	0.44
6	B₁	1020	955	21.68	0.01	0.75	0.86
7	B₁	632	592	18.50	1.22	0.75	0.86
8	B₁	223	209	0.07	3.22	0.75	0.86
9	B₂	3256	3050	12.86	114.09	0.75	0.86
10	B₂	1094	1024	1.81	0.27	0.75	0.86
11	B₂	440	412	12.86	1.04	0.75	0.86
12	B₂	172i	161i	17.76	0.31	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.887
C2	0.000	-0.563
C3	0.000	0.720
O4	0.000	1.913
H5	0.920	-2.465
H6	-0.920	-2.465

	C1	C2	C3	O4	H5	H6
C1		1.3244	2.6074	3.8003	1.0867	1.0867
C2	1.3244		1.2830	2.4759	2.1131	2.1131
C3	2.6074	1.2830		1.1929	3.3154	3.3154
O4	3.8003	2.4759	1.1929		4.4736	4.4736
H5	1.0867	2.1131	3.3154	4.4736		1.8410
H6	1.0867	2.1131	3.3154	4.4736	1.8410

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/6-31G**

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	122.110
C2	C1	H6	122.110	C2	C3	O4	180.000
H5	C1	H6	115.780

	hartrees
Energy at 0K	-190.102006
Energy at 298.15K
HF Energy	-189.533588
Nuclear repulsion energy	88.067511

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'	3281	3073	11.11	98.95	0.67	0.80
2	A'	3187	2984	24.33	129.12	0.11	0.20
3	A'	2206	2066	614.87	46.88	0.38	0.55
4	A'	1738	1627	6.62	4.28	0.53	0.70
5	A'	1533	1435	1.47	17.89	0.52	0.69
6	A'	1109	1039	23.81	7.01	0.09	0.16
7	A'	961	900	1.46	31.01	0.20	0.33
8	A'	516	483	10.50	4.60	0.65	0.79
9	A'	206	193	16.89	4.48	0.74	0.85
10	A"	1024	959	23.35	0.17	0.75	0.86
11	A"	712	667	7.96	2.07	0.75	0.86
12	A"	280	262	4.90	5.57	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.160	-1.796
C2	-0.405	-0.582
C3	0.000	0.676
O4	0.086	1.858
H5	1.234	-1.960
H6	-0.453	-2.691

	C1	C2	C3	O4	H5	H6
C1		1.3393	2.4780	3.6548	1.0865	1.0841
C2	1.3393		1.3217	2.4884	2.1409	2.1099
C3	2.4780	1.3217		1.1844	2.9107	3.3979
O4	3.6548	2.4884	1.1844		3.9863	4.5806
H5	1.0865	2.1409	2.9107	3.9863		1.8380
H6	1.0841	2.1099	3.3979	4.5806	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	137.251	C2	C1	H5	123.576
C2	C1	H6	120.703	C2	C3	O4	166.342
H5	C1	H6	115.720

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)