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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	-190.380651
Energy at 298.15K
HF Energy	-189.603729
Nuclear repulsion energy	88.410952

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	3125	2946	26.72	211.83	0.11	0.20
2	A₁	2320	2187	831.13	56.60	0.48	0.65
3	A₁	1780	1678	19.72	10.49	0.62	0.77
4	A₁	1495	1410	2.11	12.07	0.58	0.73
5	A₁	915	863	2.36	48.93	0.16	0.27
6	B₁	1016	958	23.74	1.71	0.75	0.86
7	B₁	648	611	16.14	0.04	0.75	0.86
8	B₁	218	206	0.56	1.09	0.75	0.86
9	B₂	3208	3024	3.49	117.94	0.75	0.86
10	B₂	1075	1013	2.45	0.00	0.75	0.86
11	B₂	475	447	7.70	1.84	0.75	0.86
12	B₂	156i	147i	16.35	0.30	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.720
O4	0.000	1.895
H5	0.922	-2.448
H6	-0.922	-2.448

	C1	C2	C3	O4	H5	H6
C1		1.3183	2.5945	3.7701	1.0854	1.0854
C2	1.3183		1.2762	2.4519	2.1040	2.1040
C3	2.5945	1.2762		1.1756	3.2989	3.2989
O4	3.7701	2.4519	1.1756		4.4399	4.4399
H5	1.0854	2.1040	3.2989	4.4399		1.8436
H6	1.0854	2.1040	3.2989	4.4399	1.8436

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/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	121.867
C2	C1	H6	121.867	C2	C3	O4	180.000
H5	C1	H6	116.267

	hartrees
Energy at 0K	-190.382816
Energy at 298.15K
HF Energy	-189.602891
Nuclear repulsion energy	88.757848

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'	3228	3043	3.12	95.30	0.71	0.83
2	A'	3137	2957	24.40	156.57	0.11	0.20
3	A'	2220	2093	814.73	70.95	0.53	0.69
4	A'	1732	1633	5.05	3.79	0.69	0.82
5	A'	1495	1410	1.55	10.85	0.63	0.77
6	A'	1088	1026	24.31	5.65	0.03	0.06
7	A'	950	896	2.00	46.08	0.11	0.20
8	A'	530	499	10.76	4.31	0.75	0.86
9	A'	187	177	21.66	4.79	0.75	0.86
10	A"	1028	969	23.70	1.56	0.75	0.86
11	A"	715	674	7.80	0.13	0.75	0.86
12	A"	288	271	2.66	1.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.102	-1.427
C2	0.000	-0.683
C3	-0.382	0.566
O4	-0.933	1.596
H5	2.100	-1.000
H6	1.043	-2.509

	C1	C2	C3	O4	H5	H6
C1		1.3300	2.4851	3.6446	1.0852	1.0832
C2	1.3300		1.3059	2.4627	2.1235	2.1030
C3	2.4851	1.3059		1.1684	2.9345	3.3891
O4	3.6446	2.4627	1.1684		3.9922	4.5561
H5	1.0852	2.1235	2.9345	3.9922		1.8419
H6	1.0832	2.1030	3.3891	4.5561	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.046	C2	C1	H5	122.780
C2	C1	H6	120.920	C2	C3	O4	168.882
H5	C1	H6	116.301

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)