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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	-33.522064
Energy at 298.15K
HF Energy	-33.129465
Nuclear repulsion energy	43.208584

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	3041	2968	43.21	220.86	0.13	0.23
2	A₁	2172	2120	564.95	54.98	0.35	0.52
3	A₁	1641	1602	24.36	22.63	0.45	0.62
4	A₁	1503	1467	10.05	19.49	0.55	0.71
5	A₁	845	825	2.42	45.37	0.24	0.38
6	B₁	1007	983	33.23	0.34	0.75	0.86
7	B₁	588	574	16.24	1.35	0.75	0.86
8	B₁	219	214	0.34	2.75	0.75	0.86
9	B₂	3137	3062	21.04	122.15	0.75	0.86
10	B₂	1090	1064	1.47	0.16	0.75	0.86
11	B₂	365	357	6.20	1.47	0.75	0.86
12	B₂	169i	165i	26.83	1.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.932
C2	0.000	-0.578
C3	0.000	0.728
O4	0.000	1.964
H5	0.933	-2.511
H6	-0.933	-2.511

	C1	C2	C3	O4	H5	H6
C1		1.3544	2.6599	3.8960	1.0979	1.0979
C2	1.3544		1.3056	2.5416	2.1465	2.1465
C3	2.6599	1.3056		1.2360	3.3704	3.3704
O4	3.8960	2.5416	1.2360		4.5709	4.5709
H5	1.0979	2.1465	3.3704	4.5709		1.8661
H6	1.0979	2.1465	3.3704	4.5709	1.8661

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/CEP-121G

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	121.810
C2	C1	H6	121.810	C2	C3	O4	180.000
H5	C1	H6	116.380

	hartrees
Energy at 0K	-33.525753
Energy at 298.15K
HF Energy	-33.120952
Nuclear repulsion energy	43.310151

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'	3175	3099	12.46	105.53	0.64	0.78
2	A'	3059	2986	29.98	152.01	0.14	0.25
3	A'	1995	1947	560.27	76.42	0.46	0.63
4	A'	1610	1571	3.52	10.43	0.60	0.75
5	A'	1496	1460	3.66	18.26	0.46	0.63
6	A'	1085	1059	25.02	7.24	0.10	0.18
7	A'	862	841	1.45	39.54	0.14	0.24
8	A'	458	447	5.74	8.64	0.61	0.76
9	A'	223	218	19.67	5.21	0.63	0.77
10	A"	991	967	40.66	0.58	0.75	0.86
11	A"	684	668	2.84	2.28	0.75	0.86
12	A"	259	253	2.90	4.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.239	-1.840
C2	-0.383	-0.615
C3	0.000	0.689
O4	-0.013	1.914
H5	1.330	-1.967
H6	-0.361	-2.755

	C1	C2	C3	O4	H5	H6
C1		1.3748	2.5412	3.7634	1.0979	1.0935
C2	1.3748		1.3594	2.5562	2.1826	2.1402
C3	2.5412	1.3594		1.2251	2.9708	3.4631
O4	3.7634	2.5562	1.2251		4.1072	4.6822
H5	1.0979	2.1826	2.9708	4.1072		1.8649
H6	1.0935	2.1402	3.4631	4.6822	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	136.694	C2	C1	H5	123.551
C2	C1	H6	119.810	C2	C3	O4	163.022
H5	C1	H6	116.639

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)