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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	-190.241379
Energy at 298.15K
HF Energy	-189.580721
Nuclear repulsion energy	88.528168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3143	20.82
2	A₁	2388	2388	938.51
3	A₁	1836	1836	39.02
4	A₁	1511	1511	2.49
5	A₁	938	938	3.07
6	B₁	1007	1007	30.34
7	B₁	661	661	26.34
8	B₁	217	217	0.72
9	B₂	3222	3222	8.73
10	B₂	1085	1085	1.57
11	B₂	477	477	16.57
12	B₂	131i	131i	20.03

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.555
C3	0.000	0.725
O4	0.000	1.891
H5	0.924	-2.449
H6	-0.924	-2.449

	C1	C2	C3	O4	H5	H6
C1		1.3200	2.5994	3.7655	1.0885	1.0885
C2	1.3200		1.2794	2.4454	2.1082	2.1082
C3	2.5994	1.2794		1.1660	3.3060	3.3060
O4	3.7655	2.4454	1.1660		4.4375	4.4375
H5	1.0885	2.1082	3.3060	4.4375		1.8488
H6	1.0885	2.1082	3.3060	4.4375	1.8488

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/6-311G*

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	121.868
C2	C1	H6	121.868	C2	C3	O4	180.000
H5	C1	H6	116.264

	hartrees
Energy at 0K	-190.242557
Energy at 298.15K
HF Energy	-189.579933
Nuclear repulsion energy	88.801354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3235	8.40
2	A'	3150	3150	20.81
3	A'	2301	2301	1002.77
4	A'	1796	1796	9.20
5	A'	1516	1516	1.51
6	A'	1096	1096	23.50
7	A'	961	961	1.41
8	A'	517	517	14.32
9	A'	166	166	24.56
10	A"	1005	1005	33.19
11	A"	723	723	15.61
12	A"	271	271	2.57

Atom	x (Å)	y (Å)
C1	1.034	-1.495
C2	0.000	-0.659
C3	-0.354	0.600
O4	-0.879	1.631
H5	2.068	-1.156
H6	0.882	-2.571

	C1	C2	C3	O4	H5	H6
C1		1.3293	2.5123	3.6648	1.0887	1.0868
C2	1.3293		1.3075	2.4533	2.1271	2.1055
C3	2.5123	1.3075		1.1577	2.9912	3.4029
O4	3.6648	2.4533	1.1577		4.0563	4.5564
H5	1.0887	2.1271	2.9912	4.0563		1.8468
H6	1.0868	2.1055	3.4029	4.5564	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.649	C2	C1	H5	122.897
C2	C1	H6	120.927	C2	C3	O4	168.717
H5	C1	H6	116.175

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)