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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	-190.122754
Energy at 298.15K
HF Energy	-189.549972
Nuclear repulsion energy	87.354359

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	3130	2975	27.64	207.82	0.11	0.20
2	A₁	2325	2210	675.38	32.06	0.32	0.49
3	A₁	1782	1693	12.71	11.62	0.37	0.54
4	A₁	1486	1412	3.42	17.99	0.51	0.68
5	A₁	915	870	2.41	36.13	0.27	0.43
6	B₁	999	949	21.04	0.12	0.75	0.86
7	B₁	642	610	17.38	0.73	0.75	0.86
8	B₁	225	214	0.44	3.23	0.75	0.86
9	B₂	3220	3060	9.90	131.05	0.75	0.86
10	B₂	1068	1015	1.68	0.26	0.75	0.86
11	B₂	459	436	11.17	1.49	0.75	0.86
12	B₂	176i	167i	18.89	0.23	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.897
C2	0.000	-0.564
C3	0.000	0.730
O4	0.000	1.918
H5	0.933	-2.479
H6	-0.933	-2.479

	C1	C2	C3	O4	H5	H6
C1		1.3336	2.6278	3.8155	1.0995	1.0995
C2	1.3336		1.2942	2.4820	2.1303	2.1303
C3	2.6278	1.2942		1.1878	3.3422	3.3422
O4	3.8155	2.4820	1.1878		4.4950	4.4950
H5	1.0995	2.1303	3.3422	4.4950		1.8662
H6	1.0995	2.1303	3.3422	4.4950	1.8662

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/cc-pVDZ

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	121.934
C2	C1	H6	121.934	C2	C3	O4	180.000
H5	C1	H6	116.132

	hartrees
Energy at 0K	-190.126350
Energy at 298.15K
HF Energy	-189.548863
Nuclear repulsion energy	87.764328

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'	3242	3081	7.33	107.99	0.68	0.81
2	A'	3144	2988	24.59	143.54	0.12	0.21
3	A'	2198	2089	634.13	47.70	0.39	0.57
4	A'	1715	1630	6.60	2.52	0.63	0.77
5	A'	1483	1410	1.28	16.94	0.54	0.70
6	A'	1081	1027	23.97	7.81	0.07	0.13
7	A'	953	906	1.69	31.37	0.18	0.31
8	A'	529	503	9.63	5.30	0.65	0.79
9	A'	204	194	18.34	5.07	0.74	0.85
10	A"	1008	958	21.67	0.33	0.75	0.86
11	A"	722	686	7.70	1.32	0.75	0.86
12	A"	290	276	3.85	5.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.148	-1.800
C2	-0.428	-0.580
C3	0.000	0.683
O4	0.114	1.856
H5	1.236	-1.957
H6	-0.470	-2.706

	C1	C2	C3	O4	H5	H6
C1		1.3492	2.4875	3.6564	1.0995	1.0971
C2	1.3492		1.3340	2.4961	2.1601	2.1265
C3	2.4875	1.3340		1.1786	2.9149	3.4219
O4	3.6564	2.4961	1.1786		3.9744	4.5998
H5	1.0995	2.1601	2.9149	3.9744		1.8640
H6	1.0971	2.1265	3.4219	4.5998	1.8640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.975	C2	C1	H5	123.483
C2	C1	H6	120.404	C2	C3	O4	166.842
H5	C1	H6	116.113

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)