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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	-187.324585
Energy at 298.15K
HF Energy	-187.055234
Nuclear repulsion energy	86.136187

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	3370	2938	0.00	97.95	0.14	0.24
2	A₁	2351	2050	274.34	0.87	0.22	0.36
3	A₁	1810	1578	34.03	8.86	0.60	0.75
4	A₁	1634	1424	1.80	32.01	0.61	0.76
5	A₁	925	807	0.05	10.81	0.29	0.45
6	B₁	1006	877	7.54	0.24	0.75	0.86
7	B₁	616	537	5.65	0.57	0.75	0.86
8	B₁	224	196	0.02	1.37	0.75	0.86
9	B₂	3501	3053	2.18	61.99	0.75	0.86
10	B₂	1162	1014	2.47	0.00	0.75	0.86
11	B₂	353	308	5.49	0.29	0.75	0.86
12	B₂	207i	181i	12.47	0.62	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.910
C2	0.000	-0.576
C3	0.000	0.717
O4	0.000	1.954
H5	0.932	-2.511
H6	-0.932	-2.511

	C1	C2	C3	O4	H5	H6
C1		1.3342	2.6268	3.8636	1.1089	1.1089
C2	1.3342		1.2926	2.5294	2.1479	2.1479
C3	2.6268	1.2926		1.2368	3.3596	3.3596
O4	3.8636	2.5294	1.2368		4.5608	4.5608
H5	1.1089	2.1479	3.3596	4.5608		1.8637
H6	1.1089	2.1479	3.3596	4.5608	1.8637

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/STO-3G

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	122.821
C2	C1	H6	122.821	C2	C3	O4	180.000
H5	C1	H6	114.357

	hartrees
Energy at 0K	-187.328667
Energy at 298.15K
HF Energy	-187.046523
Nuclear repulsion energy	86.116882

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'	3535	3082	1.18	53.42	0.68	0.81
2	A'	3391	2957	1.26	70.21	0.14	0.24
3	A'	2187	1907	147.11	2.30	0.56	0.71
4	A'	1749	1525	55.97	10.10	0.66	0.79
5	A'	1603	1398	7.57	21.66	0.60	0.75
6	A'	1138	992	20.07	2.97	0.07	0.13
7	A'	930	811	6.60	11.79	0.18	0.30
8	A'	456	397	6.15	2.49	0.67	0.80
9	A'	234	204	10.69	1.25	0.68	0.81
10	A"	996	868	9.76	0.41	0.75	0.86
11	A"	759	662	1.17	1.62	0.75	0.86
12	A"	262	228	1.58	2.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.310	-1.809
C2	-0.350	-0.628
C3	0.000	0.680
O4	-0.117	1.902
H5	1.414	-1.906
H6	-0.240	-2.767

	C1	C2	C3	O4	H5	H6
C1		1.3534	2.5085	3.7365	1.1074	1.1047
C2	1.3534		1.3536	2.5410	2.1779	2.1420
C3	2.5085	1.3536		1.2283	2.9472	3.4553
O4	3.7365	2.5410	1.2283		4.1049	4.6712
H5	1.1074	2.1779	2.9472	4.1049		1.8645
H6	1.1047	2.1420	3.4553	4.6712	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.843	C2	C1	H5	124.204
C2	C1	H6	120.913	C2	C3	O4	159.551
H5	C1	H6	114.883

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)