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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	-190.523585
Energy at 298.15K
HF Energy	-190.295980
Nuclear repulsion energy	88.467487

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	3109	3109	26.53	185.83	0.11	0.20
2	A₁	2339	2339	788.67	30.24	0.34	0.51
3	A₁	1793	1793	17.31	2.77	0.41	0.58
4	A₁	1501	1501	4.61	17.01	0.50	0.67
5	A₁	929	929	5.14	40.66	0.26	0.41
6	B₁	1023	1023	19.35	0.11	0.75	0.86
7	B₁	655	655	17.94	0.73	0.75	0.86
8	B₁	224	224	0.12	3.71	0.75	0.86
9	B₂	3179	3179	9.89	118.31	0.75	0.86
10	B₂	1077	1077	1.41	0.30	0.75	0.86
11	B₂	468	468	10.91	2.05	0.75	0.86
12	B₂	152i	152i	12.96	0.10	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.556
C3	0.000	0.717
O4	0.000	1.895
H5	0.921	-2.452
H6	-0.921	-2.452

	C1	C2	C3	O4	H5	H6
C1		1.3148	2.5880	3.7650	1.0888	1.0888
C2	1.3148		1.2732	2.4502	2.1079	2.1079
C3	2.5880	1.2732		1.1771	3.3004	3.3004
O4	3.7650	2.4502	1.1771		4.4429	4.4429
H5	1.0888	2.1079	3.3004	4.4429		1.8413
H6	1.0888	2.1079	3.3004	4.4429	1.8413

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	122.273
C2	C1	H6	122.273	C2	C3	O4	180.000
H5	C1	H6	115.453

	hartrees
Energy at 0K	-190.524592
Energy at 298.15K
HF Energy	-190.295906
Nuclear repulsion energy	88.653659

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'	3195	3195	8.85	107.15	0.69	0.82
2	A'	3119	3119	25.10	148.20	0.12	0.21
3	A'	2257	2257	781.04	36.89	0.35	0.51
4	A'	1770	1770	6.80	1.20	0.73	0.84
5	A'	1501	1501	1.78	16.57	0.54	0.70
6	A'	1083	1083	15.39	2.91	0.14	0.25
7	A'	947	947	2.75	35.15	0.21	0.35
8	A'	517	517	14.32	3.73	0.69	0.82
9	A'	161	161	18.13	4.20	0.75	0.85
10	A"	1030	1030	18.74	0.19	0.75	0.86
11	A"	711	711	13.72	1.08	0.75	0.86
12	A"	276	276	1.56	5.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.933	-1.572
C2	0.000	-0.635
C3	-0.320	0.618
O4	-0.794	1.689
H5	1.998	-1.349
H6	0.676	-2.629

	C1	C2	C3	O4	H5	H6
C1		1.3227	2.5231	3.6907	1.0887	1.0870
C2	1.3227		1.2925	2.4560	2.1222	2.1056
C3	2.5231	1.2925		1.1719	3.0403	3.3957
O4	3.6907	2.4560	1.1719		4.1267	4.5615
H5	1.0887	2.1222	3.0403	4.1267		1.8399
H6	1.0870	2.1056	3.3957	4.5615	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	149.492	C2	C1	H5	123.013
C2	C1	H6	121.500	C2	C3	O4	170.496
H5	C1	H6	115.487

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)