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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	-190.116865
Energy at 298.15K
HF Energy	-189.536338
Nuclear repulsion energy	87.814043

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	3174	2966	27.71	184.72	0.11	0.20
2	A₁	2345	2191	652.46	32.49	0.33	0.50
3	A₁	1797	1679	10.45	12.93	0.38	0.55
4	A₁	1533	1432	6.20	18.87	0.50	0.67
5	A₁	926	865	2.46	36.30	0.28	0.44
6	B₁	1023	956	21.50	0.00	0.75	0.86
7	B₁	647	605	18.75	1.26	0.75	0.86
8	B₁	228	213	0.05	3.19	0.75	0.86
9	B₂	3259	3045	12.72	113.68	0.75	0.86
10	B₂	1096	1024	1.80	0.27	0.75	0.86
11	B₂	452	422	13.73	1.07	0.75	0.86
12	B₂	154i	144i	16.89	0.28	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.885
C2	0.000	-0.562
C3	0.000	0.719
O4	0.000	1.911
H5	0.920	-2.462
H6	-0.920	-2.462

	C1	C2	C3	O4	H5	H6
C1		1.3227	2.6042	3.7960	1.0858	1.0858
C2	1.3227		1.2814	2.4733	2.1108	2.1108
C3	2.6042	1.2814		1.1918	3.3117	3.3117
O4	3.7960	2.4733	1.1918		4.4689	4.4689
H5	1.0858	2.1108	3.3117	4.4689		1.8392
H6	1.0858	2.1108	3.3117	4.4689	1.8392

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2=FULL/6-31G**

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	122.117
C2	C1	H6	122.117	C2	C3	O4	180.000
H5	C1	H6	115.765

	hartrees
Energy at 0K	-190.119634
Energy at 298.15K
HF Energy	-189.534100
Nuclear repulsion energy	88.152675

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'	3283	3068	11.12	99.26	0.67	0.80
2	A'	3188	2979	24.49	129.94	0.11	0.20
3	A'	2218	2072	621.04	46.23	0.38	0.55
4	A'	1744	1630	6.43	4.40	0.53	0.69
5	A'	1536	1435	1.49	17.82	0.53	0.69
6	A'	1110	1037	23.13	6.83	0.09	0.16
7	A'	963	900	1.50	31.16	0.20	0.33
8	A'	515	481	10.92	4.44	0.64	0.78
9	A'	201	188	17.21	4.54	0.74	0.85
10	A"	1027	959	23.17	0.16	0.75	0.86
11	A"	714	667	8.47	2.02	0.75	0.86
12	A"	282	264	4.74	5.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.151	-1.798
C2	-0.399	-0.579
C3	0.000	0.677
O4	0.092	1.857
H5	1.222	-1.971
H6	-0.469	-2.686

	C1	C2	C3	O4	H5	H6
C1		1.3372	2.4798	3.6556	1.0856	1.0832
C2	1.3372		1.3184	2.4855	2.1375	2.1082
C3	2.4798	1.3184		1.1835	2.9171	3.3960
O4	3.6556	2.4855	1.1835		3.9919	4.5779
H5	1.0856	2.1375	2.9171	3.9919		1.8364
H6	1.0832	2.1082	3.3960	4.5779	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	138.067	C2	C1	H5	123.492
C2	C1	H6	120.789	C2	C3	O4	166.839
H5	C1	H6	115.719

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)