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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	-190.354722
Energy at 298.15K
HF Energy	-189.607247
Nuclear repulsion energy	89.029816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	2960	19.32
2	A₁	2395	2233	980.70
3	A₁	1845	1721	44.74
4	A₁	1521	1419	2.37
5	A₁	947	884	2.76
6	B₁	1051	980	26.37
7	B₁	655	611	22.12
8	B₁	221	206	0.36
9	B₂	3231	3013	4.57
10	B₂	1091	1017	2.64
11	B₂	465	434	12.04
12	B₂	163i	152i	17.59

Atom	y (Å)	z (Å)
C1	0.000	-1.863
C2	0.000	-0.553
C3	0.000	0.719
O4	0.000	1.881
H5	0.918	-2.431
H6	-0.918	-2.431

	C1	C2	C3	O4	H5	H6
C1		1.3103	2.5821	3.7447	1.0790	1.0790
C2	1.3103		1.2718	2.4344	2.0898	2.0898
C3	2.5821	1.2718		1.1626	3.2803	3.2803
O4	3.7447	2.4344	1.1626		4.4084	4.4084
H5	1.0790	2.0898	3.2803	4.4084		1.8359
H6	1.0790	2.0898	3.2803	4.4084	1.8359

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/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	121.707
C2	C1	H6	121.707	C2	C3	O4	180.000
H5	C1	H6	116.586

	hartrees
Energy at 0K	-190.355819
Energy at 298.15K
HF Energy	-189.607138
Nuclear repulsion energy	89.262316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3024	4.60
2	A'	3181	2967	19.34
3	A'	2325	2169	1037.63
4	A'	1824	1701	16.09
5	A'	1526	1423	1.43
6	A'	1102	1028	21.55
7	A'	971	905	1.43
8	A'	522	486	14.39
9	A'	166	155	21.91
10	A"	1066	995	25.70
11	A"	719	670	16.59
12	A"	275	256	1.59

Atom	x (Å)	y (Å)
C1	0.925	-1.569
C2	0.000	-0.631
C3	-0.316	0.621
O4	-0.786	1.678
H5	1.979	-1.340
H6	0.659	-2.613

	C1	C2	C3	O4	H5	H6
C1		1.3168	2.5168	3.6694	1.0791	1.0776
C2	1.3168		1.2915	2.4387	2.1021	2.0885
C3	2.5168	1.2915		1.1563	3.0185	3.3778
O4	3.6694	2.4387	1.1563		4.0926	4.5272
H5	1.0791	2.1021	3.0185	4.0926		1.8343
H6	1.0776	2.0885	3.3778	4.5272	1.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	149.556	C2	C1	H5	122.342
C2	C1	H6	121.117	C2	C3	O4	170.140
H5	C1	H6	116.540

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)