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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	-190.506346
Energy at 298.15K
HF Energy	-190.303640
Nuclear repulsion energy	87.729358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3100	3100	32.04	238.77	0.11	0.19
2	A₁	2294	2294	890.67	49.72	0.52	0.68
3	A₁	1762	1762	36.28	4.61	0.74	0.85
4	A₁	1476	1476	3.73	11.73	0.54	0.70
5	A₁	915	915	5.94	56.72	0.15	0.26
6	B₁	1037	1037	23.21	1.72	0.75	0.86
7	B₁	615	615	16.28	0.10	0.75	0.86
8	B₁	199	199	0.72	1.78	0.75	0.86
9	B₂	3182	3182	6.60	143.46	0.75	0.86
10	B₂	1055	1055	2.30	0.01	0.75	0.86
11	B₂	434	434	5.47	2.52	0.75	0.86
12	B₂	203i	203i	16.26	0.24	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.889
C2	0.000	-0.560
C3	0.000	0.725
O4	0.000	1.910
H5	0.929	-2.468
H6	-0.929	-2.468

	C1	C2	C3	O4	H5	H6
C1		1.3283	2.6139	3.7989	1.0947	1.0947
C2	1.3283		1.2855	2.4706	2.1220	2.1220
C3	2.6139	1.2855		1.1851	3.3258	3.3258
O4	3.7989	2.4706	1.1851		4.4760	4.4760
H5	1.0947	2.1220	3.3258	4.4760		1.8572
H6	1.0947	2.1220	3.3258	4.4760	1.8572

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/daug-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	121.975
C2	C1	H6	121.975	C2	C3	O4	180.000
H5	C1	H6	116.049

	hartrees
Energy at 0K	-190.508977
Energy at 298.15K
HF Energy	-190.304404
Nuclear repulsion energy	88.063149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3207	3207	5.48	112.21	0.71	0.83
2	A'	3116	3116	28.35	177.12	0.11	0.19
3	A'	2163	2163	885.36	61.62	0.51	0.67
4	A'	1720	1720	6.93	5.01	0.25	0.40
5	A'	1479	1479	1.63	12.43	0.58	0.74
6	A'	1071	1071	25.49	4.12	0.03	0.06
7	A'	943	943	2.39	46.07	0.10	0.18
8	A'	509	509	11.53	5.12	0.73	0.85
9	A'	189	189	22.91	5.94	0.70	0.82
10	A"	1044	1044	23.54	1.86	0.75	0.86
11	A"	705	705	8.47	0.23	0.75	0.86
12	A"	283	283	2.44	2.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.143	-1.811
C2	-0.377	-0.576
C3	0.000	0.688
O4	0.086	1.861
H5	1.220	-2.004
H6	-0.504	-2.691

	C1	C2	C3	O4	H5	H6
C1		1.3403	2.5031	3.6730	1.0943	1.0921
C2	1.3403		1.3188	2.4808	2.1427	2.1187
C3	2.5031	1.3188		1.1766	2.9558	3.4161
O4	3.6730	2.4808	1.1766		4.0287	4.5902
H5	1.0943	2.1427	2.9558	4.0287		1.8561
H6	1.0921	2.1187	3.4161	4.5902	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.562	C2	C1	H5	122.992
C2	C1	H6	120.822	C2	C3	O4	167.569
H5	C1	H6	116.186

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)