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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	-189.854686
Energy at 298.15K
HF Energy	-189.466544
Nuclear repulsion energy	85.854815

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	3092	2977	40.67	185.03	0.12	0.21
2	A₁	2223	2141	536.31	59.37	0.30	0.47
3	A₁	1667	1605	29.87	16.57	0.40	0.57
4	A₁	1513	1457	5.21	16.83	0.63	0.77
5	A₁	860	828	2.45	42.67	0.28	0.43
6	B₁	1003	966	37.40	1.14	0.75	0.86
7	B₁	613	590	19.47	1.22	0.75	0.86
8	B₁	213	206	0.86	2.62	0.75	0.86
9	B₂	3186	3069	21.67	100.87	0.75	0.86
10	B₂	1084	1044	0.98	0.18	0.75	0.86
11	B₂	407	392	9.85	1.16	0.75	0.86
12	B₂	145i	139i	29.14	0.97	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.928
C2	0.000	-0.575
C3	0.000	0.728
O4	0.000	1.958
H5	0.933	-2.508
H6	-0.933	-2.508

	C1	C2	C3	O4	H5	H6
C1		1.3530	2.6555	3.8858	1.0988	1.0988
C2	1.3530		1.3025	2.5328	2.1464	2.1464
C3	2.6555	1.3025		1.2303	3.3672	3.3672
O4	3.8858	2.5328	1.2303		4.5621	4.5621
H5	1.0988	2.1464	3.3672	4.5621		1.8666
H6	1.0988	2.1464	3.3672	4.5621	1.8666

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/LANL2DZ

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	121.852
C2	C1	H6	121.852	C2	C3	O4	180.000
H5	C1	H6	116.297

	hartrees
Energy at 0K	-189.856278
Energy at 298.15K
HF Energy	-189.459434
Nuclear repulsion energy	85.959002

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	3096	14.42	90.26	0.60	0.75
2	A'	3103	2989	35.39	139.36	0.13	0.23
3	A'	2087	2010	546.03	68.84	0.40	0.57
4	A'	1644	1583	9.37	8.17	0.58	0.73
5	A'	1510	1454	4.03	16.58	0.58	0.73
6	A'	1083	1043	17.16	6.00	0.13	0.24
7	A'	876	844	0.53	38.78	0.19	0.32
8	A'	445	429	6.22	6.73	0.57	0.72
9	A'	192	185	21.10	6.50	0.60	0.75
10	A"	997	960	43.70	3.18	0.75	0.86
11	A"	682	657	6.14	2.50	0.75	0.86
12	A"	266	256	2.39	3.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.061	-1.543
C2	0.000	-0.682
C3	-0.340	0.612
O4	-0.917	1.689
H5	2.108	-1.206
H6	0.897	-2.626

	C1	C2	C3	O4	H5	H6
C1		1.3667	2.5701	3.7894	1.0992	1.0957
C2	1.3667		1.3374	2.5421	2.1720	2.1409
C3	2.5701	1.3374		1.2223	3.0487	3.4657
O4	3.7894	2.5421	1.2223		4.1869	4.6807
H5	1.0992	2.1720	3.0487	4.1869		1.8664
H6	1.0957	2.1409	3.4657	4.6807	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.764	C2	C1	H5	123.111
C2	C1	H6	120.388	C2	C3	O4	166.550
H5	C1	H6	116.501

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)