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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	-190.398067
Energy at 298.15K
HF Energy	-189.605431
Nuclear repulsion energy	88.386183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3123	2991
2	A₁	2305	2209
3	A₁	1766	1692
4	A₁	1499	1436
5	A₁	914	876
6	B₁	1020	977
7	B₁	626	600
8	B₁	212	203
9	B₂	3179	3045
10	B₂	1074	1029
11	B₂	439	421
12	B₂	188i	180i

Atom	y (Å)	z (Å)
C1	0.000	-1.876
C2	0.000	-0.557
C3	0.000	0.719
O4	0.000	1.896
H5	0.921	-2.445
H6	-0.921	-2.445

	C1	C2	C3	O4	H5	H6
C1		1.3196	2.5956	3.7724	1.0827	1.0827
C2	1.3196		1.2761	2.4529	2.1012	2.1012
C3	2.5956	1.2761		1.1768	3.2959	3.2959
O4	3.7724	2.4529	1.1768		4.4380	4.4380
H5	1.0827	2.1012	3.2959	4.4380		1.8424
H6	1.0827	2.1012	3.2959	4.4380	1.8424

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD(T)=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	121.699
C2	C1	H6	121.699	C2	C3	O4	180.000
H5	C1	H6	116.601

	hartrees
Energy at 0K	-190.400026
Energy at 298.15K
HF Energy	-189.604905
Nuclear repulsion energy	88.668596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3197	3063
2	A'	3134	3002
3	A'	2205	2112
4	A'	1736	1663
5	A'	1502	1439
6	A'	1087	1041
7	A'	941	901
8	A'	501	480
9	A'	179	172
10	A"	1038	995
11	A"	707	677
12	A"	278	267

Atom	x (Å)	y (Å)
C1	1.035	-1.495
C2	0.000	-0.661
C3	-0.350	0.594
O4	-0.882	1.636
H5	2.061	-1.151
H6	0.883	-2.565

	C1	C2	C3	O4	H5	H6
C1		1.3290	2.5066	3.6706	1.0825	1.0808
C2	1.3290		1.3033	2.4601	2.1186	2.0987
C3	2.5066	1.3033		1.1691	2.9766	3.3914
O4	3.6706	2.4601	1.1691		4.0528	4.5562
H5	1.0825	2.1186	2.9766	4.0528		1.8407
H6	1.0808	2.0987	3.3914	4.5562	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.442	C2	C1	H5	122.610
C2	C1	H6	120.778	C2	C3	O4	168.535
H5	C1	H6	116.612

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)