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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	-188.877028
Energy at 298.15K
HF Energy	-188.476584
Nuclear repulsion energy	87.489627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2954	17.08
2	A₁	2324	2223	370.86
3	A₁	1759	1682	40.94
4	A₁	1544	1477	6.02
5	A₁	915	876	1.16
6	B₁	1011	967	29.99
7	B₁	706	675	18.32
8	B₁	204	195	0.38
9	B₂	3152	3014	13.45
10	B₂	1127	1078	1.06
11	B₂	460	440	16.54
12	B₂	133i	127i	15.49

Atom	y (Å)	z (Å)
C1	0.000	-1.888
C2	0.000	-0.564
C3	0.000	0.717
O4	0.000	1.919
H5	0.925	-2.471
H6	-0.925	-2.471

	C1	C2	C3	O4	H5	H6
C1		1.3239	2.6051	3.8074	1.0931	1.0931
C2	1.3239		1.2812	2.4835	2.1190	2.1190
C3	2.6051	1.2812		1.2023	3.3191	3.3191
O4	3.8074	2.4835	1.2023		4.4864	4.4864
H5	1.0931	2.1190	3.3191	4.4864		1.8497
H6	1.0931	2.1190	3.3191	4.4864	1.8497

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCD/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	122.210
C2	C1	H6	122.210	C2	C3	O4	180.000
H5	C1	H6	115.579

	hartrees
Energy at 0K	-188.877270
Energy at 298.15K
HF Energy	-188.475608
Nuclear repulsion energy	87.580892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3017	13.49
2	A'	3089	2954	17.19
3	A'	2300	2200	385.51
4	A'	1759	1682	38.56
5	A'	1546	1478	6.16
6	A'	1119	1070	5.63
7	A'	926	886	1.02
8	A'	489	467	18.56
9	A'	155	148	13.33
10	A"	1007	963	30.79
11	A"	717	686	16.43
12	A"	234	224	0.02

Atom	x (Å)	y (Å)
C1	0.568	-1.786
C2	0.000	-0.589
C3	-0.194	0.683
O4	-0.486	1.847
H5	1.654	-1.916
H6	-0.017	-2.708

	C1	C2	C3	O4	H5	H6
C1		1.3250	2.5839	3.7830	1.0937	1.0921
C2	1.3250		1.2868	2.4843	2.1206	2.1192
C3	2.5839	1.2868		1.2003	3.1889	3.3959
O4	3.7830	2.4843	1.2003		4.3291	4.5796
H5	1.0937	2.1206	3.1889	4.3291		1.8492
H6	1.0921	2.1192	3.3959	4.5796	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	163.252	C2	C1	H5	122.227
C2	C1	H6	122.217	C2	C3	O4	174.564
H5	C1	H6	115.556

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)