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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	-189.858401
Energy at 298.15K
HF Energy	-189.467131
Nuclear repulsion energy	85.883020

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	3091	2984	40.09	185.00	0.12	0.21
2	A₁	2223	2146	537.33	59.52	0.31	0.47
3	A₁	1667	1609	29.69	16.44	0.40	0.57
4	A₁	1513	1460	5.18	16.86	0.63	0.77
5	A₁	859	830	2.42	42.68	0.28	0.43
6	B₁	1003	968	37.37	1.13	0.75	0.86
7	B₁	613	592	19.29	1.18	0.75	0.86
8	B₁	214	207	0.86	2.57	0.75	0.86
9	B₂	3185	3075	21.06	100.96	0.75	0.86
10	B₂	1084	1046	0.98	0.20	0.75	0.86
11	B₂	407	393	9.69	1.16	0.75	0.86
12	B₂	145i	140i	29.18	0.99	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.927
C2	0.000	-0.575
C3	0.000	0.727
O4	0.000	1.957
H5	0.933	-2.507
H6	-0.933	-2.507

	C1	C2	C3	O4	H5	H6
C1		1.3525	2.6543	3.8844	1.0987	1.0987
C2	1.3525		1.3018	2.5319	2.1458	2.1458
C3	2.6543	1.3018		1.2301	3.3659	3.3659
O4	3.8844	2.5319	1.2301		4.5606	4.5606
H5	1.0987	2.1458	3.3659	4.5606		1.8667
H6	1.0987	2.1458	3.3659	4.5606	1.8667

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/SDD

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	121.844
C2	C1	H6	121.844	C2	C3	O4	180.000
H5	C1	H6	116.312

	hartrees
Energy at 0K	-189.860006
Energy at 298.15K
HF Energy	-189.459864
Nuclear repulsion energy	85.981276

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'	3214	3102	14.00	90.37	0.60	0.75
2	A'	3102	2995	34.78	138.88	0.13	0.23
3	A'	2086	2013	546.62	69.15	0.40	0.57
4	A'	1644	1586	9.22	8.08	0.58	0.73
5	A'	1510	1458	4.00	16.61	0.57	0.73
6	A'	1083	1046	17.26	6.01	0.13	0.24
7	A'	875	844	0.53	38.76	0.19	0.32
8	A'	445	429	6.08	6.67	0.57	0.72
9	A'	193	186	21.20	6.44	0.60	0.75
10	A"	997	962	43.71	3.11	0.75	0.86
11	A"	683	659	5.96	2.43	0.75	0.86
12	A"	266	257	2.38	3.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.063	-1.541
C2	0.000	-0.682
C3	-0.340	0.611
O4	-0.918	1.687
H5	2.109	-1.202
H6	0.900	-2.624

	C1	C2	C3	O4	H5	H6
C1		1.3664	2.5686	3.7878	1.0991	1.0956
C2	1.3664		1.3372	2.5414	2.1717	2.1403
C3	2.5686	1.3372		1.2221	3.0465	3.4646
O4	3.7878	2.5414	1.2221		4.1847	4.6793
H5	1.0991	2.1717	3.0465	4.1847		1.8664
H6	1.0956	2.1403	3.4646	4.6793	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.645	C2	C1	H5	123.120
C2	C1	H6	120.367	C2	C3	O4	166.449
H5	C1	H6	116.513

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)