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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	-188.888666
Energy at 298.15K
HF Energy	-188.475221
Nuclear repulsion energy	87.197552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2953	20.84
2	A₁	2258	2170	440.65
3	A₁	1714	1648	27.87
4	A₁	1536	1476	8.54
5	A₁	901	866	3.17
6	B₁	1013	973	24.89
7	B₁	707	679	21.13
8	B₁	206	198	0.68
9	B₂	3136	3014	13.63
10	B₂	1123	1080	1.12
11	B₂	461	443	16.13
12	B₂	128i	123i	16.43

Atom	y (Å)	z (Å)
C1	0.000	-1.893
C2	0.000	-0.566
C3	0.000	0.715
O4	0.000	1.927
H5	0.925	-2.477
H6	-0.925	-2.477

	C1	C2	C3	O4	H5	H6
C1		1.3277	2.6085	3.8204	1.0939	1.0939
C2	1.3277		1.2807	2.4927	2.1233	2.1233
C3	2.6085	1.2807		1.2119	3.3232	3.3232
O4	3.8204	2.4927	1.2119		4.4999	4.4999
H5	1.0939	2.1233	3.3232	4.4999		1.8506
H6	1.0939	2.1233	3.3232	4.4999	1.8506

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: QCISD/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	122.229
C2	C1	H6	122.229	C2	C3	O4	180.000
H5	C1	H6	115.541

	hartrees
Energy at 0K	-188.888901
Energy at 298.15K
HF Energy	-188.474211
Nuclear repulsion energy	87.285161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3018	13.51
2	A'	3074	2954	20.58
3	A'	2231	2144	446.79
4	A'	1715	1649	26.66
5	A'	1537	1477	8.21
6	A'	1115	1071	5.72
7	A'	911	876	2.53
8	A'	484	465	17.58
9	A'	149	144	14.78
10	A"	1008	969	25.93
11	A"	715	687	18.95
12	A"	234	225	0.00

Atom	x (Å)	y (Å)
C1	0.575	-1.789
C2	0.000	-0.591
C3	-0.196	0.681
O4	-0.491	1.854
H5	1.662	-1.916
H6	-0.007	-2.714

	C1	C2	C3	O4	H5	H6
C1		1.3289	2.5873	3.7957	1.0944	1.0929
C2	1.3289		1.2868	2.4937	2.1254	2.1229
C3	2.5873	1.2868		1.2097	3.1928	3.4000
O4	3.7957	2.4937	1.2097		4.3412	4.5934
H5	1.0944	2.1254	3.1928	4.3412		1.8503
H6	1.0929	2.1229	3.4000	4.5934	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	163.111	C2	C1	H5	122.288
C2	C1	H6	122.170	C2	C3	O4	174.623
H5	C1	H6	115.542

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)