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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	-190.228267
Energy at 298.15K
HF Energy	-189.579927
Nuclear repulsion energy	87.491577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3083	2990
2	A₁	2260	2192
3	A₁	1719	1667
4	A₁	1486	1441
5	A₁	885	858
6	B₁	979	949
7	B₁	625	606
8	B₁	211	204
9	B₂	3159	3063
10	B₂	1064	1031
11	B₂	440	427
12	B₂	192i	186i

Atom	y (Å)	z (Å)
C1	0.000	-1.894
C2	0.000	-0.562
C3	0.000	0.726
O4	0.000	1.916
H5	0.928	-2.473
H6	-0.928	-2.473

	C1	C2	C3	O4	H5	H6
C1		1.3319	2.6197	3.8103	1.0939	1.0939
C2	1.3319		1.2878	2.4783	2.1241	2.1241
C3	2.6197	1.2878		1.1905	3.3303	3.3303
O4	3.8103	2.4783	1.1905		4.4860	4.4860
H5	1.0939	2.1241	3.3303	4.4860		1.8567
H6	1.0939	2.1241	3.3303	4.4860	1.8567

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP4/6-311G**

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	121.935
C2	C1	H6	121.935	C2	C3	O4	180.000
H5	C1	H6	116.130

	hartrees
Energy at 0K	-190.231816
Energy at 298.15K
HF Energy	-189.577232
Nuclear repulsion energy	87.792949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3185	3088
2	A'	3097	3003
3	A'	2102	2038
4	A'	1663	1613
5	A'	1483	1438
6	A'	1077	1045
7	A'	911	883
8	A'	503	488
9	A'	205	199
10	A"	985	955
11	A"	710	689
12	A"	282	273

Atom	x (Å)	y (Å)
C1	0.159	-1.802
C2	-0.415	-0.583
C3	0.000	0.681
O4	0.093	1.860
H5	1.242	-1.957
H6	-0.456	-2.703

	C1	C2	C3	O4	H5	H6
C1		1.3476	2.4878	3.6618	1.0936	1.0912
C2	1.3476		1.3301	2.4946	2.1529	2.1208
C3	2.4878	1.3301		1.1822	2.9159	3.4146
O4	3.6618	2.4946	1.1822		3.9858	4.5955
H5	1.0936	2.1529	2.9159	3.9858		1.8542
H6	1.0912	2.1208	3.4146	4.5955	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	136.586	C2	C1	H5	123.407
C2	C1	H6	120.456	C2	C3	O4	166.349
H5	C1	H6	116.138

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)