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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	-190.133087
Energy at 298.15K
HF Energy	-189.544818
Nuclear repulsion energy	88.222985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	2989	21.09
2	A₁	2375	2213	962.82
3	A₁	1834	1709	54.73
4	A₁	1537	1431	6.47
5	A₁	945	881	3.57
6	B₁	1018	948	29.59
7	B₁	679	632	25.67
8	B₁	225	210	0.35
9	B₂	3292	3067	6.95
10	B₂	1096	1021	2.84
11	B₂	455	424	14.32
12	B₂	108i	100i	20.53

Atom	y (Å)	z (Å)
C1	0.000	-1.880
C2	0.000	-0.559
C3	0.000	0.722
O4	0.000	1.900
H5	0.920	-2.450
H6	-0.920	-2.450

	C1	C2	C3	O4	H5	H6
C1		1.3209	2.6016	3.7800	1.0825	1.0825
C2	1.3209		1.2807	2.4591	2.1030	2.1030
C3	2.6016	1.2807		1.1784	3.3024	3.3024
O4	3.7800	2.4591	1.1784		4.4463	4.4463
H5	1.0825	2.1030	3.3024	4.4463		1.8406
H6	1.0825	2.1030	3.3024	4.4463	1.8406

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/6-31+G**

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	121.771
C2	C1	H6	121.771	C2	C3	O4	180.000
H5	C1	H6	116.458

	hartrees
Energy at 0K	-190.134820
Energy at 298.15K
HF Energy	-189.543393
Nuclear repulsion energy	88.526175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3081	5.55
2	A'	3217	2997	19.58
3	A'	2261	2106	1056.52
4	A'	1794	1671	11.45
5	A'	1542	1437	2.24
6	A'	1109	1034	32.88
7	A'	974	908	1.45
8	A'	502	468	11.22
9	A'	189	177	25.41
10	A"	1021	951	32.06
11	A"	711	662	11.51
12	A"	269	251	3.88

Atom	x (Å)	y (Å)
C1	1.084	-1.453
C2	0.000	-0.678
C3	-0.359	0.586
O4	-0.930	1.607
H5	2.092	-1.056
H6	0.994	-2.530

	C1	C2	C3	O4	H5	H6
C1		1.3323	2.4982	3.6628	1.0828	1.0805
C2	1.3323		1.3148	2.4670	2.1255	2.1011
C3	2.4982	1.3148		1.1691	2.9503	3.3970
O4	3.6628	2.4670	1.1691		4.0274	4.5617
H5	1.0828	2.1255	2.9503	4.0274		1.8372
H6	1.0805	2.1011	3.3970	4.5617	1.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.381	C2	C1	H5	122.985
C2	C1	H6	120.748	C2	C3	O4	166.625
H5	C1	H6	116.267

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)