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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	-190.117597
Energy at 298.15K
HF Energy	-189.544099
Nuclear repulsion energy	87.987035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3001	23.21
2	A₁	2357	2221	874.41
3	A₁	1816	1712	58.19
4	A₁	1528	1440	6.75
5	A₁	936	882	2.46
6	B₁	1014	955	29.49
7	B₁	619	584	24.35
8	B₁	211	199	0.45
9	B₂	3268	3079	7.77
10	B₂	1092	1029	2.84
11	B₂	406	383	10.21
12	B₂	163i	154i	23.30

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.561
C3	0.000	0.723
O4	0.000	1.906
H5	0.922	-2.456
H6	-0.922	-2.456

	C1	C2	C3	O4	H5	H6
C1		1.3228	2.6068	3.7898	1.0851	1.0851
C2	1.3228		1.2839	2.4670	2.1070	2.1070
C3	2.6068	1.2839		1.1830	3.3095	3.3095
O4	3.7898	2.4670	1.1830		4.4578	4.4578
H5	1.0851	2.1070	3.3095	4.4578		1.8446
H6	1.0851	2.1070	3.3095	4.4578	1.8446

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/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	121.787
C2	C1	H6	121.787	C2	C3	O4	180.000
H5	C1	H6	116.426

	hartrees
Energy at 0K	-190.119577
Energy at 298.15K
HF Energy	-189.542692
Nuclear repulsion energy	88.285317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3093	6.19
2	A'	3193	3009	21.10
3	A'	2235	2106	965.93
4	A'	1784	1681	15.94
5	A'	1533	1445	2.77
6	A'	1103	1040	34.86
7	A'	964	908	1.61
8	A'	497	469	10.87
9	A'	189	178	26.08
10	A"	1016	957	31.52
11	A"	703	663	11.36
12	A"	265	249	3.68

Atom	x (Å)	y (Å)
C1	1.075	-1.467
C2	0.000	-0.677
C3	-0.352	0.592
O4	-0.924	1.617
H5	2.090	-1.083
H6	0.970	-2.545

	C1	C2	C3	O4	H5	H6
C1		1.3334	2.5053	3.6753	1.0853	1.0831
C2	1.3334		1.3178	2.4740	2.1290	2.1042
C3	2.5053	1.3178		1.1738	2.9618	3.4045
O4	3.6753	2.4740	1.1738		4.0471	4.5730
H5	1.0853	2.1290	2.9618	4.0471		1.8414
H6	1.0831	2.1042	3.4045	4.5730	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.800	C2	C1	H5	123.006
C2	C1	H6	120.746	C2	C3	O4	166.346
H5	C1	H6	116.247

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)