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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	-190.349658
Energy at 298.15K
HF Energy	-190.207752
Nuclear repulsion energy	87.199978

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	3117	3117	29.68	204.66	0.11	0.20
2	A₁	2283	2283	620.26	24.69	0.34	0.51
3	A₁	1727	1727	35.14	4.51	0.48	0.65
4	A₁	1531	1531	9.34	22.29	0.51	0.68
5	A₁	905	905	8.73	42.57	0.29	0.45
6	B₁	1046	1046	28.72	0.18	0.75	0.86
7	B₁	588	588	17.16	3.77	0.75	0.86
8	B₁	222	222	0.05	4.30	0.75	0.86
9	B₂	3190	3190	17.38	132.05	0.75	0.86
10	B₂	1109	1109	0.90	0.10	0.75	0.86
11	B₂	359	359	7.73	1.03	0.75	0.86
12	B₂	154i	154i	19.07	0.40	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.566
C3	0.000	0.715
O4	0.000	1.928
H5	0.921	-2.478
H6	-0.921	-2.478

	C1	C2	C3	O4	H5	H6
C1		1.3273	2.6080	3.8210	1.0907	1.0907
C2	1.3273		1.2808	2.4937	2.1219	2.1219
C3	2.6080	1.2808		1.2130	3.3226	3.3226
O4	3.8210	2.4937	1.2130		4.5006	4.5006
H5	1.0907	2.1219	3.3226	4.5006		1.8420
H6	1.0907	2.1219	3.3226	4.5006	1.8420

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULL/6-31G

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	122.395
C2	C1	H6	122.395	C2	C3	O4	180.000
H5	C1	H6	115.211

	hartrees
Energy at 0K	-190.350090
Energy at 298.15K
HF Energy	-190.206807
Nuclear repulsion energy	87.232882

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'	3201	3201	16.08	131.85	0.68	0.81
2	A'	3121	3121	27.37	180.65	0.12	0.21
3	A'	2222	2222	615.49	29.67	0.37	0.54
4	A'	1724	1724	29.47	3.58	0.55	0.71
5	A'	1531	1531	7.10	22.67	0.53	0.69
6	A'	1100	1100	7.10	2.41	0.21	0.34
7	A'	914	914	5.95	39.36	0.25	0.40
8	A'	427	427	12.63	3.48	0.56	0.71
9	A'	151	151	17.11	3.66	0.70	0.83
10	A"	1037	1037	28.81	0.30	0.75	0.86
11	A"	643	643	14.60	4.70	0.75	0.86
12	A"	246	246	0.51	4.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.692	-1.742
C2	0.000	-0.604
C3	-0.218	0.670
O4	-0.603	1.818
H5	1.783	-1.775
H6	0.197	-2.712

	C1	C2	C3	O4	H5	H6
C1		1.3318	2.5782	3.7882	1.0915	1.0887
C2	1.3318		1.2928	2.4960	2.1327	2.1172
C3	2.5782	1.2928		1.2106	3.1592	3.4076
O4	3.7882	2.4960	1.2106		4.3125	4.6002
H5	1.0915	2.1327	3.1592	4.3125		1.8420
H6	1.0887	2.1172	3.4076	4.6002	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	158.425	C2	C1	H5	122.994
C2	C1	H6	121.692	C2	C3	O4	171.190
H5	C1	H6	115.315

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)