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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	-190.129248
Energy at 298.15K
HF Energy	-189.542787
Nuclear repulsion energy	87.713972

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	3173	2980	28.65	203.05	0.13	0.23
2	A₁	2319	2178	765.90	60.48	0.46	0.63
3	A₁	1778	1669	22.14	14.60	0.61	0.75
4	A₁	1526	1433	5.76	14.72	0.62	0.77
5	A₁	918	862	2.74	48.09	0.20	0.33
6	B₁	1019	957	27.43	1.12	0.75	0.86
7	B₁	674	633	21.21	0.26	0.75	0.86
8	B₁	228	214	0.67	1.37	0.75	0.86
9	B₂	3260	3062	7.65	127.23	0.75	0.86
10	B₂	1091	1025	2.28	0.13	0.75	0.86
11	B₂	465	436	11.60	1.41	0.75	0.86
12	B₂	142i	133i	23.04	0.30	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.888
C2	0.000	-0.563
C3	0.000	0.720
O4	0.000	1.913
H5	0.921	-2.462
H6	-0.921	-2.462

	C1	C2	C3	O4	H5	H6
C1		1.3255	2.6083	3.8013	1.0856	1.0856
C2	1.3255		1.2828	2.4758	2.1113	2.1113
C3	2.6083	1.2828		1.1930	3.3131	3.3131
O4	3.8013	2.4758	1.1930		4.4714	4.4714
H5	1.0856	2.1113	3.3131	4.4714		1.8428
H6	1.0856	2.1113	3.3131	4.4714	1.8428

All results from a given calculation for C₃H₂O (Propadienal)

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

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	121.926
C2	C1	H6	121.926	C2	C3	O4	180.000
H5	C1	H6	116.149

	hartrees
Energy at 0K	-190.132641
Energy at 298.15K
HF Energy	-189.540232
Nuclear repulsion energy	88.085151

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'	3287	3087	5.11	97.07	0.69	0.82
2	A'	3188	2994	23.99	137.25	0.15	0.26
3	A'	2180	2048	753.63	76.96	0.57	0.72
4	A'	1723	1618	6.02	5.07	0.68	0.81
5	A'	1530	1437	1.27	14.58	0.62	0.77
6	A'	1112	1044	28.62	8.94	0.04	0.08
7	A'	959	900	2.04	47.29	0.11	0.19
8	A'	519	487	8.56	6.20	0.61	0.76
9	A'	208	196	21.25	6.19	0.70	0.83
10	A"	1027	964	30.02	1.25	0.75	0.86
11	A"	707	664	6.11	1.24	0.75	0.86
12	A"	284	267	4.52	2.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.155	-1.793
C2	-0.419	-0.581
C3	0.000	0.674
O4	0.100	1.854
H5	1.230	-1.944
H6	-0.451	-2.690

	C1	C2	C3	O4	H5	H6
C1		1.3416	2.4723	3.6475	1.0856	1.0826
C2	1.3416		1.3231	2.4894	2.1400	2.1094
C3	2.4723	1.3231		1.1839	2.8931	3.3942
O4	3.6475	2.4894	1.1839		3.9627	4.5771
H5	1.0856	2.1400	2.8931	3.9627		1.8396
H6	1.0826	2.1094	3.3942	4.5771	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	136.187	C2	C1	H5	123.346
C2	C1	H6	120.570	C2	C3	O4	166.396
H5	C1	H6	116.084

All results from a given calculation for C3H2O (Propadienal)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)