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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	-190.346975
Energy at 298.15K
HF Energy	-189.602747
Nuclear repulsion energy	87.745251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3087	2992
2	A₁	2254	2185
3	A₁	1718	1665
4	A₁	1485	1439
5	A₁	889	861
6	B₁	995	964
7	B₁	614	595
8	B₁	213	207
9	B₂	3163	3065
10	B₂	1064	1031
11	B₂	427	414
12	B₂	195i	189i

Atom	y (Å)	z (Å)
C1	0.000	-1.888
C2	0.000	-0.561
C3	0.000	0.722
O4	0.000	1.911
H5	0.925	-2.462
H6	-0.925	-2.462

	C1	C2	C3	O4	H5	H6
C1		1.3269	2.6104	3.7997	1.0883	1.0883
C2	1.3269		1.2835	2.4728	2.1137	2.1137
C3	2.6104	1.2835		1.1893	3.3157	3.3157
O4	3.7997	2.4728	1.1893		4.4702	4.4702
H5	1.0883	2.1137	3.3157	4.4702		1.8496
H6	1.0883	2.1137	3.3157	4.4702	1.8496

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/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	121.817
C2	C1	H6	121.817	C2	C3	O4	180.000
H5	C1	H6	116.365

	hartrees
Energy at 0K	-190.350073
Energy at 298.15K
HF Energy	-189.601105
Nuclear repulsion energy	88.047800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3186	3088
2	A'	3101	3005
3	A'	2108	2043
4	A'	1672	1621
5	A'	1480	1435
6	A'	1077	1044
7	A'	916	888
8	A'	503	488
9	A'	198	192
10	A"	1007	976
11	A"	705	683
12	A"	280	271

Atom	x (Å)	y (Å)
C1	0.157	-1.804
C2	-0.390	-0.580
C3	0.000	0.681
O4	0.080	1.860
H5	1.231	-1.973
H6	-0.472	-2.690

	C1	C2	C3	O4	H5	H6
C1		1.3402	2.4904	3.6654	1.0879	1.0860
C2	1.3402		1.3206	2.4857	2.1371	2.1108
C3	2.4904	1.3206		1.1819	2.9257	3.4038
O4	3.6654	2.4857	1.1819		4.0023	4.5835
H5	1.0879	2.1371	2.9257	4.0023		1.8482
H6	1.0860	2.1108	3.4038	4.5835	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.758	C2	C1	H5	122.980
C2	C1	H6	120.555	C2	C3	O4	166.715
H5	C1	H6	116.464

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)