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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	-190.472956
Energy at 298.15K
HF Energy	-189.619568
Nuclear repulsion energy	88.557737

Atom	y (Å)	z (Å)
C1	0.000	-1.871
C2	0.000	-0.556
C3	0.000	0.717
O4	0.000	1.893
H5	0.920	-2.443
H6	-0.920	-2.443

	C1	C2	C3	O4	H5	H6
C1		1.3149	2.5883	3.7636	1.0833	1.0833
C2	1.3149		1.2734	2.4487	2.0990	2.0990
C3	2.5883	1.2734		1.1753	3.2912	3.2912
O4	3.7636	2.4487	1.1753		4.4318	4.4318
H5	1.0833	2.0990	3.2912	4.4318		1.8404
H6	1.0833	2.0990	3.2912	4.4318	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.851
C2	C1	H6	121.851	C2	C3	O4	180.000
H5	C1	H6	116.298

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-190.475010
Energy at 298.15K
HF Energy	-189.618771
Nuclear repulsion energy	88.887858

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'	3233	3092	2.99	98.31	0.70	0.82
2	A'	3141	3004	24.43	169.46	0.10	0.18
3	A'	2218	2121	814.06	69.80	0.52	0.69
4	A'	1738	1662	5.25	3.95	0.73	0.84
5	A'	1499	1434	1.55	11.11	0.59	0.74
6	A'	1088	1040	24.18	5.47	0.03	0.06
7	A'	954	912	1.87	46.77	0.11	0.19
8	A'	527	504	10.73	4.17	0.74	0.85
9	A'	187	179	21.40	4.36	0.74	0.85
10	A"	1035	990	23.08	1.17	0.75	0.86
11	A"	711	680	7.58	0.05	0.75	0.86
12	A"	286	274	2.49	1.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.089	-1.436
C2	0.000	-0.678
C3	-0.376	0.568
O4	-0.923	1.601
H5	2.089	-1.020
H6	1.017	-2.514

	C1	C2	C3	O4	H5	H6
C1		1.3267	2.4828	3.6428	1.0831	1.0810
C2	1.3267		1.3021	2.4589	2.1169	2.0988
C3	2.4828	1.3021		1.1683	2.9327	3.3827
O4	3.6428	2.4589	1.1683		3.9925	4.5494
H5	1.0831	2.1169	2.9327	3.9925		1.8397
H6	1.0810	2.0988	3.3827	4.5494	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	141.621	C2	C1	H5	122.589
C2	C1	H6	120.970	C2	C3	O4	168.915
H5	C1	H6	116.441

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)