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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	-190.606074
Energy at 298.15K
HF Energy	-190.352456
Nuclear repulsion energy	88.522724

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	3097	3097	30.94	232.15	0.11	0.19
2	A₁	2293	2293	906.79	49.69	0.52	0.68
3	A₁	1772	1772	32.46	4.52	0.75	0.86
4	A₁	1498	1498	3.45	11.53	0.54	0.70
5	A₁	920	920	5.21	54.87	0.15	0.26
6	B₁	1030	1030	22.70	1.75	0.75	0.86
7	B₁	642	642	17.09	0.11	0.75	0.86
8	B₁	218	218	0.48	1.67	0.75	0.86
9	B₂	3161	3161	5.91	137.89	0.75	0.86
10	B₂	1076	1076	2.49	0.00	0.75	0.86
11	B₂	452	452	6.91	2.59	0.75	0.86
12	B₂	151i	151i	15.13	0.18	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.556
C3	0.000	0.717
O4	0.000	1.893
H5	0.920	-2.446
H6	-0.920	-2.446

	C1	C2	C3	O4	H5	H6
C1		1.3152	2.5882	3.7642	1.0853	1.0853
C2	1.3152		1.2730	2.4490	2.1028	2.1028
C3	2.5882	1.2730		1.1760	3.2949	3.2949
O4	3.7642	2.4490	1.1760		4.4362	4.4362
H5	1.0853	2.1028	3.2949	4.4362		1.8403
H6	1.0853	2.1028	3.2949	4.4362	1.8403

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/daug-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	122.025
C2	C1	H6	122.025	C2	C3	O4	180.000
H5	C1	H6	115.950

	hartrees
Energy at 0K	-190.607410
Energy at 298.15K
HF Energy	-190.352541
Nuclear repulsion energy	88.767539

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'	3181	3181	5.36	115.89	0.69	0.82
2	A'	3108	3108	28.60	183.10	0.11	0.20
3	A'	2199	2199	912.57	59.56	0.51	0.68
4	A'	1743	1743	8.35	3.86	0.38	0.55
5	A'	1498	1498	1.48	11.85	0.58	0.73
6	A'	1083	1083	21.21	3.00	0.03	0.07
7	A'	945	945	2.58	47.40	0.11	0.19
8	A'	507	507	11.94	4.42	0.74	0.85
9	A'	169	169	22.87	5.19	0.72	0.83
10	A"	1036	1036	22.43	1.90	0.75	0.86
11	A"	701	701	11.05	0.20	0.75	0.86
12	A"	277	277	1.52	2.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.002	-1.518
C2	0.000	-0.652
C3	-0.342	0.600
O4	-0.853	1.652
H5	2.042	-1.210
H6	0.821	-2.586

	C1	C2	C3	O4	H5	H6
C1		1.3242	2.5078	3.6721	1.0851	1.0831
C2	1.3242		1.2972	2.4563	2.1175	2.1010
C3	2.5078	1.2972		1.1695	2.9938	3.3909
O4	3.6721	2.4563	1.1695		4.0711	4.5560
H5	1.0851	2.1175	2.9938	4.0711		1.8394
H6	1.0831	2.1010	3.3909	4.5560	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	146.141	C2	C1	H5	122.706
C2	C1	H6	121.233	C2	C3	O4	169.428
H5	C1	H6	116.061

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)