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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	-190.603557
Energy at 298.15K
HF Energy	-190.348032
Nuclear repulsion energy	88.533519

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	3095	3095	30.56	218.42	0.11	0.20
2	A₁	2301	2301	915.98	51.07	0.48	0.65
3	A₁	1776	1776	31.28	4.05	0.75	0.86
4	A₁	1496	1496	3.37	11.18	0.58	0.73
5	A₁	921	921	5.27	52.87	0.17	0.29
6	B₁	1027	1027	23.49	2.43	0.75	0.86
7	B₁	649	649	18.22	0.18	0.75	0.86
8	B₁	219	219	0.46	1.68	0.75	0.86
9	B₂	3166	3166	5.68	133.39	0.75	0.86
10	B₂	1076	1076	2.42	0.01	0.75	0.86
11	B₂	465	465	7.99	2.40	0.75	0.86
12	B₂	139i	139i	15.10	0.14	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.555
C3	0.000	0.718
O4	0.000	1.893
H5	0.920	-2.447
H6	-0.920	-2.447

	C1	C2	C3	O4	H5	H6
C1		1.3157	2.5889	3.7637	1.0860	1.0860
C2	1.3157		1.2731	2.4480	2.1041	2.1041
C3	2.5889	1.2731		1.1749	3.2964	3.2964
O4	3.7637	2.4480	1.1749		4.4366	4.4366
H5	1.0860	2.1041	3.2964	4.4366		1.8408
H6	1.0860	2.1041	3.2964	4.4366	1.8408

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	122.058
C2	C1	H6	122.058	C2	C3	O4	180.000
H5	C1	H6	115.884

	hartrees
Energy at 0K	-190.604806
Energy at 298.15K
HF Energy	-190.348098
Nuclear repulsion energy	88.792196

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'	3185	3185	5.14	110.41	0.70	0.83
2	A'	3105	3105	28.00	168.38	0.12	0.21
3	A'	2204	2204	920.82	59.60	0.51	0.68
4	A'	1744	1744	7.75	4.16	0.33	0.50
5	A'	1497	1497	1.45	11.32	0.62	0.77
6	A'	1083	1083	21.22	3.31	0.06	0.11
7	A'	945	945	2.63	46.36	0.11	0.20
8	A'	510	510	12.60	4.51	0.75	0.86
9	A'	167	167	23.30	5.68	0.74	0.85
10	A"	1035	1035	23.06	2.41	0.75	0.86
11	A"	705	705	11.41	0.34	0.75	0.86
12	A"	277	277	1.74	2.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.016	-1.505
C2	0.000	-0.655
C3	-0.350	0.595
O4	-0.863	1.644
H5	2.053	-1.182
H6	0.853	-2.577

	C1	C2	C3	O4	H5	H6
C1		1.3250	2.5054	3.6675	1.0858	1.0839
C2	1.3250		1.2980	2.4559	2.1194	2.1027
C3	2.5054	1.2980		1.1681	2.9885	3.3923
O4	3.6675	2.4559	1.1681		4.0609	4.5567
H5	1.0858	2.1194	2.9885	4.0609		1.8396
H6	1.0839	2.1027	3.3923	4.5567	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.562	C2	C1	H5	122.769
C2	C1	H6	121.278	C2	C3	O4	169.580
H5	C1	H6	115.953

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)