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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	-190.291626
Energy at 298.15K
HF Energy	-189.604706
Nuclear repulsion energy	88.178504

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	3120	2962	26.34	206.64	0.12	0.21
2	A₁	2314	2197	752.99	41.33	0.38	0.55
3	A₁	1772	1682	14.83	9.86	0.44	0.61
4	A₁	1496	1421	2.11	14.91	0.54	0.70
5	A₁	912	866	2.11	39.86	0.24	0.38
6	B₁	1018	966	23.61	0.52	0.75	0.86
7	B₁	631	600	17.06	0.29	0.75	0.86
8	B₁	217	206	0.59	2.21	0.75	0.86
9	B₂	3199	3038	5.53	116.35	0.75	0.86
10	B₂	1075	1021	2.13	0.11	0.75	0.86
11	B₂	455	432	8.91	1.73	0.75	0.86
12	B₂	183i	174i	18.79	0.24	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.880
C2	0.000	-0.559
C3	0.000	0.721
O4	0.000	1.901
H5	0.923	-2.452
H6	-0.923	-2.452

	C1	C2	C3	O4	H5	H6
C1		1.3210	2.6002	3.7805	1.0861	1.0861
C2	1.3210		1.2792	2.4595	2.1065	2.1065
C3	2.6002	1.2792		1.1803	3.3043	3.3043
O4	3.7805	2.4595	1.1803		4.4499	4.4499
H5	1.0861	2.1065	3.3043	4.4499		1.8459
H6	1.0861	2.1065	3.3043	4.4499	1.8459

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/cc-pVTZ

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	121.814
C2	C1	H6	121.814	C2	C3	O4	180.000
H5	C1	H6	116.372

	hartrees
Energy at 0K	-190.294405
Energy at 298.15K
HF Energy	-189.603525
Nuclear repulsion energy	88.530547

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'	3222	3060	4.53	98.66	0.69	0.82
2	A'	3133	2975	24.16	151.52	0.12	0.21
3	A'	2201	2090	723.04	55.00	0.44	0.61
4	A'	1719	1632	5.24	2.43	0.71	0.83
5	A'	1497	1421	1.42	13.82	0.57	0.73
6	A'	1090	1035	23.93	5.65	0.07	0.13
7	A'	947	899	1.80	36.58	0.16	0.27
8	A'	527	501	10.08	4.80	0.70	0.83
9	A'	194	184	19.97	4.91	0.75	0.86
10	A"	1029	977	24.11	0.66	0.75	0.86
11	A"	715	679	8.16	0.65	0.75	0.86
12	A"	288	273	3.24	3.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.130	-1.798
C2	-0.395	-0.571
C3	0.000	0.681
O4	0.112	1.848
H5	1.200	-1.981
H6	-0.509	-2.673

	C1	C2	C3	O4	H5	H6
C1		1.3341	2.4819	3.6458	1.0857	1.0837
C2	1.3341		1.3126	2.4716	2.1285	2.1048
C3	2.4819	1.3126		1.1726	2.9197	3.3920
O4	3.6458	2.4716	1.1726		3.9805	4.5633
H5	1.0857	2.1285	2.9197	3.9805		1.8442
H6	1.0837	2.1048	3.3920	4.5633	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	139.350	C2	C1	H5	122.866
C2	C1	H6	120.692	C2	C3	O4	167.986
H5	C1	H6	116.442

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)