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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	-190.224575
Energy at 298.15K
HF Energy	-189.557045
Nuclear repulsion energy	88.490229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2975	18.13
2	A₁	2367	2238	857.46
3	A₁	1816	1717	29.28
4	A₁	1506	1424	4.26
5	A₁	935	884	3.26
6	B₁	1023	967	21.74
7	B₁	650	614	20.99
8	B₁	217	205	0.13
9	B₂	3223	3048	6.13
10	B₂	1083	1024	1.71
11	B₂	456	432	12.25
12	B₂	154i	145i	14.04

Atom	y (Å)	z (Å)
C1	0.000	-1.873
C2	0.000	-0.556
C3	0.000	0.721
O4	0.000	1.893
H5	0.923	-2.449
H6	-0.923	-2.449

	C1	C2	C3	O4	H5	H6
C1		1.3167	2.5934	3.7658	1.0877	1.0877
C2	1.3167		1.2767	2.4490	2.1057	2.1057
C3	2.5934	1.2767		1.1724	3.3010	3.3010
O4	3.7658	2.4490	1.1724		4.4388	4.4388
H5	1.0877	2.1057	3.3010	4.4388		1.8453
H6	1.0877	2.1057	3.3010	4.4388	1.8453

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/6-31G(2df,p)

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	121.980
C2	C1	H6	121.980	C2	C3	O4	180.000
H5	C1	H6	116.041

	hartrees
Energy at 0K	-190.225374
Energy at 298.15K
HF Energy	-189.556523
Nuclear repulsion energy	88.661636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3057	5.78
2	A'	3153	2981	17.82
3	A'	2291	2166	881.34
4	A'	1797	1699	12.27
5	A'	1506	1424	2.20
6	A'	1085	1026	18.36
7	A'	950	898	1.34
8	A'	510	482	15.16
9	A'	151	142	19.66
10	A"	1028	972	21.83
11	A"	708	670	16.29
12	A"	265	251	1.39

Atom	x (Å)	y (Å)
C1	0.889	-1.606
C2	0.000	-0.626
C3	-0.300	0.634
O4	-0.759	1.707
H5	1.961	-1.425
H6	0.581	-2.648

	C1	C2	C3	O4	H5	H6
C1		1.3230	2.5359	3.7002	1.0877	1.0864
C2	1.3230		1.2952	2.4534	2.1180	2.1034
C3	2.5359	1.2952		1.1670	3.0586	3.3978
O4	3.7002	2.4534	1.1670		4.1488	4.5561
H5	1.0877	2.1180	3.0586	4.1488		1.8442
H6	1.0864	2.1034	3.3978	4.5561	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	151.193	C2	C1	H5	122.641
C2	C1	H6	121.315	C2	C3	O4	170.230
H5	C1	H6	116.044

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)