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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	-188.871450
Energy at 298.15K
HF Energy	-188.477484
Nuclear repulsion energy	87.728296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3122	16.30
2	A₁	2340	2340	494.67
3	A₁	1782	1782	41.22
4	A₁	1558	1558	6.79
5	A₁	929	929	3.05
6	B₁	1026	1026	30.08
7	B₁	701	701	20.22
8	B₁	202	202	0.53
9	B₂	3187	3187	12.29
10	B₂	1136	1136	1.07
11	B₂	466	466	18.29
12	B₂	139i	139i	17.21

Atom	y (Å)	z (Å)
C1	0.000	-1.884
C2	0.000	-0.562
C3	0.000	0.716
O4	0.000	1.914
H5	0.922	-2.465
H6	-0.922	-2.465

	C1	C2	C3	O4	H5	H6
C1		1.3216	2.5996	3.7973	1.0903	1.0903
C2	1.3216		1.2780	2.4757	2.1148	2.1148
C3	2.5996	1.2780		1.1978	3.3121	3.3121
O4	3.7973	2.4757	1.1978		4.4749	4.4749
H5	1.0903	2.1148	3.3121	4.4749		1.8447
H6	1.0903	2.1148	3.3121	4.4749	1.8447

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP3=FULL/3-21G

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	122.230
C2	C1	H6	122.230	C2	C3	O4	180.000
H5	C1	H6	115.540

	hartrees
Energy at 0K	-188.871737
Energy at 298.15K
HF Energy	-188.476376
Nuclear repulsion energy	87.821527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3190	12.37
2	A'	3123	3123	16.59
3	A'	2313	2313	513.42
4	A'	1782	1782	37.15
5	A'	1560	1560	6.55
6	A'	1127	1127	6.02
7	A'	940	940	2.55
8	A'	497	497	20.60
9	A'	159	159	14.78
10	A"	1020	1020	30.97
11	A"	716	716	17.95
12	A"	236	236	0.02

Atom	x (Å)	y (Å)
C1	0.593	-1.772
C2	0.000	-0.589
C3	-0.202	0.679
O4	-0.506	1.835
H5	1.678	-1.880
H6	0.028	-2.704

	C1	C2	C3	O4	H5	H6
C1		1.3229	2.5769	3.7710	1.0909	1.0894
C2	1.3229		1.2845	2.4768	2.1171	2.1149
C3	2.5769	1.2845		1.1953	3.1757	3.3911
O4	3.7710	2.4768	1.1953		4.3099	4.5706
H5	1.0909	2.1171	3.1757	4.3099		1.8441
H6	1.0894	2.1149	3.3911	4.5706	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	162.434	C2	C1	H5	122.291
C2	C1	H6	122.198	C2	C3	O4	174.293
H5	C1	H6	115.511

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)