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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	-190.305672
Energy at 298.15K
HF Energy	-189.613631
Nuclear repulsion energy	88.491996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3129	22.05
2	A₁	2330	2330	950.25
3	A₁	1801	1801	41.21
4	A₁	1508	1508	3.01
5	A₁	928	928	3.05
6	B₁	1023	1023	24.39
7	B₁	645	645	23.30
8	B₁	215	215	0.50
9	B₂	3207	3207	4.63
10	B₂	1083	1083	3.06
11	B₂	456	456	10.71
12	B₂	131i	131i	17.12

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.557
C3	0.000	0.722
O4	0.000	1.893
H5	0.923	-2.445
H6	-0.923	-2.445

	C1	C2	C3	O4	H5	H6
C1		1.3181	2.5968	3.7675	1.0848	1.0848
C2	1.3181		1.2787	2.4494	2.1016	2.1016
C3	2.5968	1.2787		1.1708	3.2985	3.2985
O4	3.7675	2.4494	1.1708		4.4346	4.4346
H5	1.0848	2.1016	3.2985	4.4346		1.8461
H6	1.0848	2.1016	3.2985	4.4346	1.8461

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/Def2TZVPP

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	121.696
C2	C1	H6	121.696	C2	C3	O4	180.000
H5	C1	H6	116.609

	hartrees
Energy at 0K	-190.306854
Energy at 298.15K
HF Energy	-189.613179
Nuclear repulsion energy	88.775379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3218	4.64
2	A'	3136	3136	21.54
3	A'	2229	2229	1003.00
4	A'	1770	1770	9.89
5	A'	1508	1508	1.77
6	A'	1087	1087	28.33
7	A'	951	951	1.64
8	A'	513	513	12.79
9	A'	165	165	25.67
10	A"	1030	1030	24.40
11	A"	708	708	14.21
12	A"	271	271	2.21

Atom	x (Å)	y (Å)
C1	1.026	-1.500
C2	0.000	-0.659
C3	-0.348	0.600
O4	-0.874	1.637
H5	2.057	-1.165
H6	0.867	-2.572

	C1	C2	C3	O4	H5	H6
C1		1.3266	2.5095	3.6676	1.0848	1.0832
C2	1.3266		1.3062	2.4566	2.1183	2.1000
C3	2.5095	1.3062		1.1628	2.9827	3.3964
O4	3.6676	2.4566	1.1628		4.0545	4.5545
H5	1.0848	2.1183	2.9827	4.0545		1.8434
H6	1.0832	2.1000	3.3964	4.5545	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	144.799	C2	C1	H5	122.598
C2	C1	H6	120.920	C2	C3	O4	168.519
H5	C1	H6	116.483

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)