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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	-190.504574
Energy at 298.15K
HF Energy	-190.302670
Nuclear repulsion energy	87.704146

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	3103	2986	31.86	238.58	0.10	0.19
2	A₁	2294	2208	895.89	50.57	0.50	0.67
3	A₁	1763	1696	37.26	4.57	0.75	0.86
4	A₁	1476	1420	3.78	11.91	0.54	0.70
5	A₁	915	881	6.10	55.73	0.17	0.29
6	B₁	1023	985	23.24	1.61	0.75	0.86
7	B₁	614	591	16.49	0.10	0.75	0.86
8	B₁	197	189	0.71	1.80	0.75	0.86
9	B₂	3183	3063	6.43	142.73	0.75	0.86
10	B₂	1055	1015	2.32	0.00	0.75	0.86
11	B₂	431	414	5.52	2.53	0.75	0.86
12	B₂	207i	199i	16.70	0.23	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.889
C2	0.000	-0.561
C3	0.000	0.725
O4	0.000	1.911
H5	0.929	-2.469
H6	-0.929	-2.469

	C1	C2	C3	O4	H5	H6
C1		1.3285	2.6146	3.7999	1.0953	1.0953
C2	1.3285		1.2861	2.4714	2.1224	2.1224
C3	2.6146	1.2861		1.1853	3.3266	3.3266
O4	3.7999	2.4714	1.1853		4.4770	4.4770
H5	1.0953	2.1224	3.3266	4.4770		1.8588
H6	1.0953	2.1224	3.3266	4.4770	1.8588

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	121.949
C2	C1	H6	121.949	C2	C3	O4	180.000
H5	C1	H6	116.102

	hartrees
Energy at 0K	-190.507300
Energy at 298.15K
HF Energy	-190.303446
Nuclear repulsion energy	88.049887

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'	3208	3087	5.35	110.81	0.70	0.83
2	A'	3118	3000	28.25	173.66	0.11	0.20
3	A'	2159	2078	888.77	62.61	0.52	0.69
4	A'	1719	1654	6.88	5.15	0.24	0.39
5	A'	1478	1422	1.71	12.71	0.58	0.74
6	A'	1072	1031	26.08	4.54	0.03	0.05
7	A'	944	908	2.41	45.63	0.10	0.19
8	A'	509	490	11.46	4.98	0.75	0.85
9	A'	192	185	22.59	6.12	0.72	0.84
10	A"	1031	993	23.65	1.93	0.75	0.86
11	A"	707	680	8.50	0.24	0.75	0.86
12	A"	280	270	2.64	2.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.144	-1.809
C2	-0.383	-0.576
C3	0.000	0.687
O4	0.089	1.860
H5	1.223	-1.997
H6	-0.499	-2.693

	C1	C2	C3	O4	H5	H6
C1		1.3408	2.5005	3.6702	1.0951	1.0928
C2	1.3408		1.3200	2.4819	2.1436	2.1199
C3	2.5005	1.3200		1.1767	2.9491	3.4166
O4	3.6702	2.4819	1.1767		4.0203	4.5912
H5	1.0951	2.1436	2.9491	4.0203		1.8574
H6	1.0928	2.1199	3.4166	4.5912	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	140.030	C2	C1	H5	122.966
C2	C1	H6	120.837	C2	C3	O4	167.472
H5	C1	H6	116.197

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)