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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	-190.140010
Energy at 298.15K
HF Energy	-189.550936
Nuclear repulsion energy	87.553521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3133	23.84
2	A₁	2333	2333	826.48
3	A₁	1800	1800	37.99
4	A₁	1488	1488	4.84
5	A₁	926	926	3.66
6	B₁	996	996	20.91
7	B₁	646	646	21.79
8	B₁	220	220	0.33
9	B₂	3218	3218	8.93
10	B₂	1069	1069	2.21
11	B₂	451	451	13.52
12	B₂	143i	143i	17.56

Atom	y (Å)	z (Å)
C1	0.000	-1.895
C2	0.000	-0.562
C3	0.000	0.731
O4	0.000	1.913
H5	0.934	-2.474
H6	-0.934	-2.474

	C1	C2	C3	O4	H5	H6
C1		1.3320	2.6260	3.8071	1.0992	1.0992
C2	1.3320		1.2940	2.4751	2.1274	2.1274
C3	2.6260	1.2940		1.1811	3.3386	3.3386
O4	3.8071	2.4751	1.1811		4.4847	4.4847
H5	1.0992	2.1274	3.3386	4.4847		1.8685
H6	1.0992	2.1274	3.3386	4.4847	1.8685

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD=FULL/cc-pVDZ

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	121.799
C2	C1	H6	121.799	C2	C3	O4	180.000
H5	C1	H6	116.402

	hartrees
Energy at 0K	-190.141896
Energy at 298.15K
HF Energy	-189.550654
Nuclear repulsion energy	87.896991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3230	7.73
2	A'	3141	3141	22.95
3	A'	2212	2212	872.24
4	A'	1757	1757	8.02
5	A'	1486	1486	2.05
6	A'	1072	1072	29.43
7	A'	950	950	1.51
8	A'	506	506	12.82
9	A'	179	179	24.02
10	A"	1002	1002	21.07
11	A"	716	716	13.26
12	A"	273	273	3.23

Atom	x (Å)	y (Å)
C1	1.109	-1.447
C2	0.000	-0.689
C3	-0.374	0.587
O4	-0.946	1.608
H5	2.124	-1.025
H6	1.037	-2.542

	C1	C2	C3	O4	H5	H6
C1		1.3432	2.5168	3.6819	1.0995	1.0976
C2	1.3432		1.3292	2.4842	2.1510	2.1239
C3	2.5168	1.3292		1.1708	2.9734	3.4324
O4	3.6819	2.4842	1.1708		4.0454	4.5999
H5	1.0995	2.1510	2.9734	4.0454		1.8660
H6	1.0976	2.1239	3.4324	4.5999	1.8660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.694	C2	C1	H5	123.111
C2	C1	H6	120.617	C2	C3	O4	167.070
H5	C1	H6	116.271

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)